5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid

C21H20ClN3O3 — CID 3237624

IUPAC5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H20ClN3O3/c22-14-6-7-18-16(12-14)17(20(23-18)21(27)28)13-19(26)25-10-8-24(9-11-25)15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2,(H,27,28)
InChIKeyOWXPVOOCDZDFSN-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.41
Rot. Bonds4

About 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid

5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid (PubChem CID 3237624) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
PubChem CID3237624
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H20ClN3O3/c22-14-6-7-18-16(12-14)17(20(23-18)21(27)28)13-19(26)25-10-8-24(9-11-25)15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2,(H,27,28)
InChIKeyOWXPVOOCDZDFSN-UHFFFAOYSA-N
XLogP3.41
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-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

Gavestinel
CID 6450546
5-Chloro-1H-indole-2-carboxylic acid
CID 82693
GV-196771
CID 6913185
5-Chloro-N-(4-(1,2-dihydroxyethyl)phenyl)-1H-indole-2-carboxamide
CID 10042315
3,4-dihydro-2-quinolone (DHQ) derivative, 10
CID 10126682
1-[(2-Chloroquinolin-3-Yl)methyl]-6-Fluoro-5-Methyl-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 25226377
3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
1-[(2-Aminopyridin-4-Yl)methyl]-5-Chloro-3-(2-Oxo-1,2-Dihydropyridin-3-Yl)-1h-Indole-2-Carboxylic Acid
CID 53483932
2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
CID 155907493
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 56839179
1H-Indole-2-carboxylic acid, 3-(2-((2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl)amino)-2-oxoethyl)-
CID 3075496
5-Chloro-3-methyl-1H-indole-2-carboxylic acid
CID 3159706

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid (CID 3237624) is 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is OWXPVOOCDZDFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-14-6-7-18-16(12-14)17(20(23-18)21(27)28)13-19(26)25-10-8-24(9-11-25)15-4-2-1-3-5-15/h1-7,12,23H,8-11,13H2,(H,27,28).
What are the key properties of 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid?
5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 397.86 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3237624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).