3-(5-bromo-3-methylindol-1-yl)propanoic acid

C12H12BrNO2 — CID 82502249

IUPAC3-(5-bromo-3-methylindol-1-yl)propanoic acid
SMILESCc1cn(CCC(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C12H12BrNO2/c1-8-7-14(5-4-12(15)16)11-3-2-9(13)6-10(8)11/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyVQZZYPWDVBWKOH-UHFFFAOYSA-N
MW282.14 g/mol
LogP3.19
Rot. Bonds3

About 3-(5-bromo-3-methylindol-1-yl)propanoic acid

3-(5-bromo-3-methylindol-1-yl)propanoic acid (PubChem CID 82502249) has the molecular formula C12H12BrNO2 and a molecular weight of 282.14 g/mol. Its IUPAC name is 3-(5-bromo-3-methylindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-methylindol-1-yl)propanoic acid
PubChem CID82502249
Molecular FormulaC12H12BrNO2
Molecular Weight282.14 g/mol
Exact Mass281.01
IUPAC Name3-(5-bromo-3-methylindol-1-yl)propanoic acid
SMILESCc1cn(CCC(=O)O)c2ccc(Br)cc12
InChIInChI=1S/C12H12BrNO2/c1-8-7-14(5-4-12(15)16)11-3-2-9(13)6-10(8)11/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyVQZZYPWDVBWKOH-UHFFFAOYSA-N
XLogP3.19
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(5-bromo-3-methylindol-1-yl)propanoic 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

3-[5-bromo-3-(hydroxymethyl)indol-1-yl]propanoic acid
CID 83971027
3-(3-methyl-5-propan-2-yloxyindol-1-yl)propanoic acid
CID 82500856
3-[5-bromo-3-[carboxy-(4-methylpiperazin-1-yl)methyl]indol-1-yl]propanoic acid
CID 45491824
2-(5-bromo-3-methylindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 59397812
3-[3-[(S)-(4-acetylpiperazin-1-yl)-carboxymethyl]-5-bromoindol-1-yl]propanoic acid
CID 51717431
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
1-(2-hydroxyethyl)-3-methylindole-5-carboxylic acid
CID 83963535
2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
3-(6-bromo-1-ethylindol-3-yl)propanoic acid
CID 117122264
6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674245

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-methylindol-1-yl)propanoic acid?
The IUPAC name of 3-(5-bromo-3-methylindol-1-yl)propanoic acid (CID 82502249) is 3-(5-bromo-3-methylindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-bromo-3-methylindol-1-yl)propanoic acid?
The canonical SMILES for 3-(5-bromo-3-methylindol-1-yl)propanoic acid is Cc1cn(CCC(=O)O)c2ccc(Br)cc12.
What is the InChIKey of 3-(5-bromo-3-methylindol-1-yl)propanoic acid?
The InChIKey is VQZZYPWDVBWKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2/c1-8-7-14(5-4-12(15)16)11-3-2-9(13)6-10(8)11/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(5-bromo-3-methylindol-1-yl)propanoic acid?
3-(5-bromo-3-methylindol-1-yl)propanoic acid has a molecular weight of 282.14 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-methylindol-1-yl)propanoic acid is sourced from PubChem (CID 82502249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).