2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid

C35H31N3O3 — CID 176772101

About 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid

2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 176772101) has the molecular formula C35H31N3O3 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid
• PubChem CID: 176772101
• Molecular Formula: C35H31N3O3
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.24
• IUPAC Name: 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid
• SMILES: O=C(O)CC12CC(C3(NC(=O)c4cc(-c5ccccc5)cc5ccn(Cc6ccc7ccccc7n6)c45)CC3)(C1)C2
• InChI: InChI=1S/C35H31N3O3/c39-30(40)18-33-20-34(21-33,22-33)35(13-14-35)37-32(41)28-17-26(23-6-2-1-3-7-23)16-25-12-15-38(31(25)28)19-27-11-10-24-8-4-5-9-29(24)36-27/h1-12,15-17H,13-14,18-22H2,(H,37,41)(H,39,40)
• InChIKey: VTQLNNSZXXTJQN-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid?

The IUPAC name of 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 176772101) is 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid.

What is the SMILES notation for 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid?

The canonical SMILES for 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid is O=C(O)CC12CC(C3(NC(=O)c4cc(-c5ccccc5)cc5ccn(Cc6ccc7ccccc7n6)c45)CC3)(C1)C2.

What is the InChIKey of 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid?

The InChIKey is VTQLNNSZXXTJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O3/c39-30(40)18-33-20-34(21-33,22-33)35(13-14-35)37-32(41)28-17-26(23-6-2-1-3-7-23)16-25-12-15-38(31(25)28)19-27-11-10-24-8-4-5-9-29(24)36-27/h1-12,15-17H,13-14,18-22H2,(H,37,41)(H,39,40).

What are the key properties of 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid?

2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 541.65 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[[5-phenyl-1-(quinolin-2-ylmethyl)indole-7-carbonyl]amino]cyclopropyl]-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 176772101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).