2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid

C17H16N2O2 — CID 69328762

IUPAC2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H16N2O2/c1-11-3-2-4-14(17(20)21)16(11)19-10-12-5-6-15-13(9-12)7-8-18-15/h2-9,18-19H,10H2,1H3,(H,20,21)
InChIKeyFQXYROQOPQEOIK-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.79
Rot. Bonds4

About 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid

2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid (PubChem CID 69328762) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid
PubChem CID69328762
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C17H16N2O2/c1-11-3-2-4-14(17(20)21)16(11)19-10-12-5-6-15-13(9-12)7-8-18-15/h2-9,18-19H,10H2,1H3,(H,20,21)
InChIKeyFQXYROQOPQEOIK-UHFFFAOYSA-N
XLogP3.79
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
N-(1H-indol-5-ylmethyl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 102909486
N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
CID 102909693
N-(1H-indol-5-ylmethyl)-3,5-dimethylaniline;hydrochloride
CID 17221817
ethyl N-(1H-indol-5-ylmethyl)carbamate
CID 59248610
3-(1H-indol-5-ylmethyl)benzoic acid
CID 53345393
5-[2-(1H-indol-5-ylmethylamino)phenyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 86298947
4-fluoro-N-(1H-indol-5-ylmethyl)-3-methylaniline
CID 102910801
2-chloro-5-(1H-indol-5-ylmethylamino)benzamide
CID 102909673
N-hydroxy-2-[3-(1H-indol-5-ylmethylamino)phenyl]-2-phenylacetamide
CID 87443775
1-(1H-indol-5-yl)-2-methylpropan-2-ol
CID 117119070

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid?
The IUPAC name of 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid (CID 69328762) is 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid.
What is the SMILES notation for 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid?
The canonical SMILES for 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NCc1ccc2[nH]ccc2c1.
What is the InChIKey of 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid?
The InChIKey is FQXYROQOPQEOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11-3-2-4-14(17(20)21)16(11)19-10-12-5-6-15-13(9-12)7-8-18-15/h2-9,18-19H,10H2,1H3,(H,20,21).
What are the key properties of 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid?
2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid has a molecular weight of 280.33 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-ylmethylamino)-3-methylbenzoic acid is sourced from PubChem (CID 69328762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).