4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid

C36H26F3N3O3 — CID 176773076

About 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid

4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 176773076) has the molecular formula C36H26F3N3O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 176773076
• Molecular Formula: C36H26F3N3O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.19
• IUPAC Name: 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cc4ccn(Cc5ccc6ccccc6n5)c34)CC2)cc1
• InChI: InChI=1S/C36H26F3N3O3/c37-36(38,39)28-6-3-5-24(19-28)26-18-25-14-17-42(21-29-13-10-22-4-1-2-7-31(22)40-29)32(25)30(20-26)33(43)41-35(15-16-35)27-11-8-23(9-12-27)34(44)45/h1-14,17-20H,15-16,21H2,(H,41,43)(H,44,45)
• InChIKey: XRDACSMBSAXKFV-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid (CID 176773076) is 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid.

What is the SMILES notation for 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The canonical SMILES for 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2(NC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cc4ccn(Cc5ccc6ccccc6n5)c34)CC2)cc1.

What is the InChIKey of 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

The InChIKey is XRDACSMBSAXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F3N3O3/c37-36(38,39)28-6-3-5-24(19-28)26-18-25-14-17-42(21-29-13-10-22-4-1-2-7-31(22)40-29)32(25)30(20-26)33(43)41-35(15-16-35)27-11-8-23(9-12-27)34(44)45/h1-14,17-20H,15-16,21H2,(H,41,43)(H,44,45).

What are the key properties of 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid?

4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 605.62 g/mol, XLogP of 8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-(quinolin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]indole-7-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 176773076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).