Name: 1-Boc-3-hydroxymethyl-6-methylindole - ≥95% , CAS No.914349-04-5
Brand: Aladdin Scientific
SKU: B188184
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Indolecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Indolecarboxylic acids
Alternative Parents	3-alkylindoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Heteroaromatic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Indolecarboxylic acid - 3-alkylindole - Indole - Pyrrole-1-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azacycle - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group linked to an indole.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	261.320 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	261.136 Da
Monoisotopic Mass	261.136 Da
Topological Polar Surface Area	51.500 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	337.000
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

Solution Calculators

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Reviews

Canonical Smiles	CC1=CC2=C(C=C1)C(=CN2C(=O)OC(C)(C)C)CO
IUPAC Name	tert-butyl 3-(hydroxymethyl)-6-methylindole-1-carboxylate
InChIKey	YCSDACNYFYHMLH-UHFFFAOYSA-N
INCHI	1S/C15H19NO3/c1-10-5-6-12-11(9-17)8-16(13(12)7-10)14(18)19-15(2,3)4/h5-8,17H,9H2,1-4H3
Isomeric SMILES	CC1=CC2=C(C=C1)C(=CN2C(=O)OC(C)(C)C)CO
PubChem CID	40428530
Molecular Weight	261.3

1-Boc-3-hydroxymethyl-6-methylindole - ≥95% , CAS No.914349-04-5

Specifications