2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid

C19H18BrNO2 — CID 67941308

IUPAC2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid
SMILESCCCCc1ccc2[nH]c(-c3ccccc3C(=O)O)c(Br)c2c1
InChIInChI=1S/C19H18BrNO2/c1-2-3-6-12-9-10-16-15(11-12)17(20)18(21-16)13-7-4-5-8-14(13)19(22)23/h4-5,7-11,21H,2-3,6H2,1H3,(H,22,23)
InChIKeyJKYKKPXCJVZSCJ-UHFFFAOYSA-N
MW372.26 g/mol
LogP5.64
Rot. Bonds5

About 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid

2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid (PubChem CID 67941308) has the molecular formula C19H18BrNO2 and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid
PubChem CID67941308
Molecular FormulaC19H18BrNO2
Molecular Weight372.26 g/mol
Exact Mass371.05
IUPAC Name2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid
SMILESCCCCc1ccc2[nH]c(-c3ccccc3C(=O)O)c(Br)c2c1
InChIInChI=1S/C19H18BrNO2/c1-2-3-6-12-9-10-16-15(11-12)17(20)18(21-16)13-7-4-5-8-14(13)19(22)23/h4-5,7-11,21H,2-3,6H2,1H3,(H,22,23)
InChIKeyJKYKKPXCJVZSCJ-UHFFFAOYSA-N
XLogP5.64
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate
CID 67941294
2-(4-octylphenyl)benzoic acid
CID 23035037
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2-[5-butyl-2-(2-carboxyphenyl)-3-ethylphenyl]benzoic acid
CID 151639157
2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid
CID 156809467
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
CID 67939867
2-bromo-4-pentylbenzoic acid
CID 15327817
4-butyl-2-hydroxybenzoic acid
CID 14895249
7-hexylcyclohepta[b]indole-4-carboxylic acid
CID 178121531
decane;phthalic acid
CID 158763790
4-oxo-6-propyl-1H-quinoline-2-carboxylic acid
CID 63375917

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid?
The IUPAC name of 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid (CID 67941308) is 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid.
What is the SMILES notation for 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid?
The canonical SMILES for 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid is CCCCc1ccc2[nH]c(-c3ccccc3C(=O)O)c(Br)c2c1.
What is the InChIKey of 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid?
The InChIKey is JKYKKPXCJVZSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO2/c1-2-3-6-12-9-10-16-15(11-12)17(20)18(21-16)13-7-4-5-8-14(13)19(22)23/h4-5,7-11,21H,2-3,6H2,1H3,(H,22,23).
What are the key properties of 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid?
2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid has a molecular weight of 372.26 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid is sourced from PubChem (CID 67941308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).