Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1CCNC(=O)C2=CC3=C(N12)C=C(C=C3)C(=O)NC4=NC5=CC=CC=C5N4CCCN(C)C |
|---|---|
| IUPAC Name | (5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide |
| InChIKey | ZHMXXVNQAFCXKK-QGZVFWFLSA-N |
| INCHI | 1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1 |
| Isomeric SMILES | C[C@@H]1CCNC(=O)C2=CC3=C(N12)C=C(C=C3)C(=O)NC4=NC5=CC=CC=C5N4CCCN(C)C |
| PubChem CID | 53246941 |
| MeSH Entry Terms | 5-methyl-1-oxo-2,3,4,5-tetrahydro-1H-(1,4)diazepino(1,2-a)indole-8-carboxylic acid (1-(3-dimethylamino-propyl)-1H-benzoimidazol-2-yl)amide;BIX 02565 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indolecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indolecarboxamides and derivatives |
| Alternative Parents | Indoles Benzimidazoles 2-heteroaryl carboxamides N-substituted imidazoles Benzenoids Pyrroles Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxamide derivative - Benzimidazole - Indole - 2-heteroaryl carboxamide - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Pyrrole - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Lactam - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole. |
| External Descriptors | Not available |
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| Molecular Weight | 458.600 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 458.243 Da |
| Monoisotopic Mass | 458.243 Da |
| Topological Polar Surface Area | 84.200 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 747.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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