2-(2-methyl-1H-indol-3-yl)benzoic acid

C16H13NO2 — CID 82039867

IUPAC2-(2-methyl-1H-indol-3-yl)benzoic acid
SMILESCc1[nH]c2ccccc2c1-c1ccccc1C(=O)O
InChIInChI=1S/C16H13NO2/c1-10-15(13-8-4-5-9-14(13)17-10)11-6-2-3-7-12(11)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyHEMOBZSPBUZQSR-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.84
Rot. Bonds2

About 2-(2-methyl-1H-indol-3-yl)benzoic acid

2-(2-methyl-1H-indol-3-yl)benzoic acid (PubChem CID 82039867) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(2-methyl-1H-indol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-methyl-1H-indol-3-yl)benzoic acid
PubChem CID82039867
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name2-(2-methyl-1H-indol-3-yl)benzoic acid
SMILESCc1[nH]c2ccccc2c1-c1ccccc1C(=O)O
InChIInChI=1S/C16H13NO2/c1-10-15(13-8-4-5-9-14(13)17-10)11-6-2-3-7-12(11)16(18)19/h2-9,17H,1H3,(H,18,19)
InChIKeyHEMOBZSPBUZQSR-UHFFFAOYSA-N
XLogP3.84
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-2-(2-methyl-1H-indol-3-yl)-1,3-oxazole-4-carboxylic acid
CID 82482484
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
4-amino-2-(2-methyl-1H-indol-3-yl)-1H-pyrrole-3-carboxylic acid
CID 82299159
10,10-dimethyl-5H-indeno[1,2-b]indole-1-carboxylic acid;ethane
CID 91236935
phthalic acid;1H-quinazoline-2,4-dione
CID 160781113
2-(2-carboxyphenyl)-3,4-dimethylbenzoic acid
CID 18692681
4-(2-methyl-1H-indol-3-yl)phenol
CID 69113078
(2-methyl-1H-indol-3-yl)-(2-methylphenyl)methanone
CID 43339223
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
4-bromo-1-methyl-5-(2-methyl-1H-indol-3-yl)pyrazole-3-carboxylic acid
CID 136967005
2-[4-(2-methyl-1H-indol-3-yl)-1H-imidazol-5-yl]acetic acid
CID 82299158
2-(2-carbamoyl-6-methylphenyl)benzoic acid
CID 170993072

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1H-indol-3-yl)benzoic acid?
The IUPAC name of 2-(2-methyl-1H-indol-3-yl)benzoic acid (CID 82039867) is 2-(2-methyl-1H-indol-3-yl)benzoic acid.
What is the SMILES notation for 2-(2-methyl-1H-indol-3-yl)benzoic acid?
The canonical SMILES for 2-(2-methyl-1H-indol-3-yl)benzoic acid is Cc1[nH]c2ccccc2c1-c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-methyl-1H-indol-3-yl)benzoic acid?
The InChIKey is HEMOBZSPBUZQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-10-15(13-8-4-5-9-14(13)17-10)11-6-2-3-7-12(11)16(18)19/h2-9,17H,1H3,(H,18,19).
What are the key properties of 2-(2-methyl-1H-indol-3-yl)benzoic acid?
2-(2-methyl-1H-indol-3-yl)benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1H-indol-3-yl)benzoic acid is sourced from PubChem (CID 82039867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).