3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C37H30F2N2O3 — CID 176772014

About 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 176772014) has the molecular formula C37H30F2N2O3 and a molecular weight of 588.65 g/mol. Its IUPAC name is 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 176772014
• Molecular Formula: C37H30F2N2O3
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.22
• IUPAC Name: 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: O=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(-c2ccccc2F)cc2ccn(Cc3ccc(-c4ccc(F)cc4)cc3)c12
• InChI: InChI=1S/C37H30F2N2O3/c38-28-11-9-25(10-12-28)24-7-5-23(6-8-24)19-41-16-13-26-17-27(29-3-1-2-4-31(29)39)18-30(32(26)41)33(42)40-37(14-15-37)36-20-35(21-36,22-36)34(43)44/h1-13,16-18H,14-15,19-22H2,(H,40,42)(H,43,44)
• InChIKey: MUCHMLCBHQQDBW-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 71.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 176772014) is 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(NC1(C23CC(C(=O)O)(C2)C3)CC1)c1cc(-c2ccccc2F)cc2ccn(Cc3ccc(-c4ccc(F)cc4)cc3)c12.

What is the InChIKey of 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is MUCHMLCBHQQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F2N2O3/c38-28-11-9-25(10-12-28)24-7-5-23(6-8-24)19-41-16-13-26-17-27(29-3-1-2-4-31(29)39)18-30(32(26)41)33(42)40-37(14-15-37)36-20-35(21-36,22-36)34(43)44/h1-13,16-18H,14-15,19-22H2,(H,40,42)(H,43,44).

What are the key properties of 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 588.65 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[5-(2-fluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]cyclopropyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 176772014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).