3-(1H-indol-3-yl)-4-methoxybenzoic acid

C16H13NO3 — CID 82039782

IUPAC3-(1H-indol-3-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1c[nH]c2ccccc12
InChIInChI=1S/C16H13NO3/c1-20-15-7-6-10(16(18)19)8-12(15)13-9-17-14-5-3-2-4-11(13)14/h2-9,17H,1H3,(H,18,19)
InChIKeyLBQUEBYBJANZQP-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.54
Rot. Bonds3

About 3-(1H-indol-3-yl)-4-methoxybenzoic acid

3-(1H-indol-3-yl)-4-methoxybenzoic acid (PubChem CID 82039782) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-methoxybenzoic acid
PubChem CID82039782
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name3-(1H-indol-3-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1c[nH]c2ccccc12
InChIInChI=1S/C16H13NO3/c1-20-15-7-6-10(16(18)19)8-12(15)13-9-17-14-5-3-2-4-11(13)14/h2-9,17H,1H3,(H,18,19)
InChIKeyLBQUEBYBJANZQP-UHFFFAOYSA-N
XLogP3.54
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913
methyl 3-amino-4-(1H-indol-3-yl)benzoate
CID 175425319
3-(5-hydroxy-1H-indol-3-yl)-1H-indole-6-carboxylic acid
CID 59364245
4-methoxy-3-(2-nitrophenyl)benzoic acid
CID 82039203
3-(3,4-dimethoxybenzoyl)-1H-quinolin-4-one
CID 53337347
4-methoxy-3-(5-phenyl-1H-pyrazol-4-yl)benzoic acid
CID 39222259
5-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 82478024
2,3-dimethoxy-9H-carbazole;terephthalic acid
CID 175513936
3-[(2-methoxyphenoxy)methyl]-1H-indole-6-carboxylic acid
CID 117178684
4-amino-3-(2-methoxyphenyl)benzoic acid
CID 82293590
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
1H-indol-3-yl-(3-methoxy-4-methylphenyl)methanone
CID 43339248

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-methoxybenzoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-4-methoxybenzoic acid (CID 82039782) is 3-(1H-indol-3-yl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1-c1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)-4-methoxybenzoic acid?
The InChIKey is LBQUEBYBJANZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-20-15-7-6-10(16(18)19)8-12(15)13-9-17-14-5-3-2-4-11(13)14/h2-9,17H,1H3,(H,18,19).
What are the key properties of 3-(1H-indol-3-yl)-4-methoxybenzoic acid?
3-(1H-indol-3-yl)-4-methoxybenzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-methoxybenzoic acid is sourced from PubChem (CID 82039782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).