4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid

C27H23Cl2N3O3 — CID 130417922

IUPAC4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCN(c3ccccc3)C2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C27H23Cl2N3O3/c1-31-22-12-11-21(28)24(29)20(22)15-23(31)25(33)30-27(18-9-7-17(8-10-18)26(34)35)13-14-32(16-27)19-5-3-2-4-6-19/h2-12,15H,13-14,16H2,1H3,(H,30,33)(H,34,35)
InChIKeyJQLVOKOWIONDPK-UHFFFAOYSA-N
MW508.41 g/mol
LogP5.72
Rot. Bonds5

About 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid

4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid (PubChem CID 130417922) has the molecular formula C27H23Cl2N3O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid
PubChem CID130417922
Molecular FormulaC27H23Cl2N3O3
Molecular Weight508.41 g/mol
Exact Mass507.11
IUPAC Name4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCN(c3ccccc3)C2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C27H23Cl2N3O3/c1-31-22-12-11-21(28)24(29)20(22)15-23(31)25(33)30-27(18-9-7-17(8-10-18)26(34)35)13-14-32(16-27)19-5-3-2-4-6-19/h2-12,15H,13-14,16H2,1H3,(H,30,33)(H,34,35)
InChIKeyJQLVOKOWIONDPK-UHFFFAOYSA-N
XLogP5.72
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid (CID 130417922) is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid is Cn1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCN(c3ccccc3)C2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid?
The InChIKey is JQLVOKOWIONDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O3/c1-31-22-12-11-21(28)24(29)20(22)15-23(31)25(33)30-27(18-9-7-17(8-10-18)26(34)35)13-14-32(16-27)19-5-3-2-4-6-19/h2-12,15H,13-14,16H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid?
4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid has a molecular weight of 508.41 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-phenylpyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 130417922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).