4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid

C31H24ClN3O3 — CID 176772247

About 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176772247) has the molecular formula C31H24ClN3O3 and a molecular weight of 522.00 g/mol. Its IUPAC name is 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 176772247
• Molecular Formula: C31H24ClN3O3
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.15
• IUPAC Name: 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cccnc4)cc4ccn(Cc5cccc(Cl)c5)c34)CC2)cc1
• InChI: InChI=1S/C31H24ClN3O3/c32-26-5-1-3-20(15-26)19-35-14-10-22-16-24(23-4-2-13-33-18-23)17-27(28(22)35)29(36)34-31(11-12-31)25-8-6-21(7-9-25)30(37)38/h1-10,13-18H,11-12,19H2,(H,34,36)(H,37,38)
• InChIKey: PEQZGESKHMGMEG-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 176772247) is 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid.

What is the SMILES notation for 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The canonical SMILES for 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cccnc4)cc4ccn(Cc5cccc(Cl)c5)c34)CC2)cc1.

What is the InChIKey of 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The InChIKey is PEQZGESKHMGMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O3/c32-26-5-1-3-20(15-26)19-35-14-10-22-16-24(23-4-2-13-33-18-23)17-27(28(22)35)29(36)34-31(11-12-31)25-8-6-21(7-9-25)30(37)38/h1-10,13-18H,11-12,19H2,(H,34,36)(H,37,38).

What are the key properties of 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid?

4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 522.00 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-[(3-chlorophenyl)methyl]-5-pyridin-3-ylindole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176772247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).