7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid

C12H12BrNO3 — CID 158742788

IUPAC7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(Br)cccc2c1CCCO
InChIInChI=1S/C12H12BrNO3/c13-9-5-1-3-7-8(4-2-6-15)11(12(16)17)14-10(7)9/h1,3,5,14-15H,2,4,6H2,(H,16,17)
InChIKeyDILXRQASFCPVHB-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.55
Rot. Bonds4

About 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid

7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 158742788) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid
PubChem CID158742788
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(Br)cccc2c1CCCO
InChIInChI=1S/C12H12BrNO3/c13-9-5-1-3-7-8(4-2-6-15)11(12(16)17)14-10(7)9/h1,3,5,14-15H,2,4,6H2,(H,16,17)
InChIKeyDILXRQASFCPVHB-UHFFFAOYSA-N
XLogP2.55
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic 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

4-(7-bromo-2-methyl-1H-indol-3-yl)butan-2-one
CID 82502192
7-(2-methylphenyl)-3-(4-naphthalen-1-ylbutyl)-1H-indole-2-carboxylic acid
CID 68937222
6-chloro-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid
CID 90083235
3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid
CID 84740939
3-(8-bromo-4-methyl-2-oxo-1H-quinolin-3-yl)propanoic acid
CID 84645270
ethyl 7-bromo-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1H-indole-2-carboxylate
CID 68937693
3-ethyl-7-fluoro-1H-indole-2-carboxylic acid
CID 84620839
8-bromo-4-methyl-2-oxo-1H-quinoline-3-carboxylic acid
CID 84642958
7-chloro-3-ethyl-1H-indole-2-carboxylic acid
CID 84624480
3-(3-naphthalen-1-yloxypropyl)-7-(2-phenylanilino)-1H-indole-2-carboxylic acid
CID 68935316
3,7-dimethyl-1H-indole-2-carboxylic acid;ethane
CID 145321259
3-[3-(3-hydroxy-2-methylphenoxy)propyl]-7-(2-methylphenyl)-1H-indole-2-carboxylic acid
CID 68936192

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid (CID 158742788) is 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(Br)cccc2c1CCCO.
What is the InChIKey of 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is DILXRQASFCPVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-9-5-1-3-7-8(4-2-6-15)11(12(16)17)14-10(7)9/h1,3,5,14-15H,2,4,6H2,(H,16,17).
What are the key properties of 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid?
7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(3-hydroxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158742788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).