for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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 | CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCC[N+]4(CCCCCC4)[O-])C5=CC=C(C=C5)O |
|---|---|
| IUPAC Name | 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(1-oxidoazepan-1-ium-1-yl)ethoxy]phenyl]methyl]indol-5-ol |
| InChIKey | CFBANWAZVCOMGU-UHFFFAOYSA-N |
| INCHI | 1S/C30H34N2O4/c1-22-28-20-26(34)12-15-29(28)31(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)36-19-18-32(35)16-4-2-3-5-17-32/h6-15,20,33-34H,2-5,16-19,21H2,1H3 |
| Isomeric SMILES | CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCC[N+]4(CCCCCC4)[O-])C5=CC=C(C=C5)O |
| PubChem CID | 59499290 |
| Molecular Weight | 486.6 |
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 | Indoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 2-phenylindoles |
| Alternative Parents | Phenylpyrroles 3-methylindoles Hydroxyindoles N-alkylindoles Phenoxy compounds Phenol ethers 1-hydroxy-2-unsubstituted benzenoids Azepanes Alkyl aryl ethers Trialkyl amine oxides Heteroaromatic compounds Azacyclic compounds Trisubstituted amine oxides and derivatives Organic salts Organic oxides Hydrocarbon derivatives Organic zwitterions |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 2-phenylindole - 2-phenylpyrrole - 3-alkylindole - Hydroxyindole - N-alkylindole - 3-methylindole - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Azepane - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Trialkyl amine oxide - Heteroaromatic compound - Pyrrole - N-oxide - Azacycle - Ether - Trisubstituted n-oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic salt - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 486.600 g/mol |
|---|---|
| XLogP3 | 5.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 486.252 Da |
| Monoisotopic Mass | 486.252 Da |
| Topological Polar Surface Area | 72.700 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 668.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
![1-[[4-[2-(Hexahydro-1-oxido-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol - CAS No(1174289-22-5) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/H/1/H1294841.jpg)