3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid

C33H32ClF3N2O4 — CID 57396140

About 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid

3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid (PubChem CID 57396140) has the molecular formula C33H32ClF3N2O4 and a molecular weight of 613.08 g/mol. Its IUPAC name is 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid
• PubChem CID: 57396140
• Molecular Formula: C33H32ClF3N2O4
• Molecular Weight: 613.08 g/mol
• Exact Mass: 612.20
• IUPAC Name: 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)CC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H32ClF3N2O4/c1-20(2)6-9-23(16-21-7-10-22(11-8-21)32(43)38-15-14-30(40)41)31(42)29-18-24-17-26(34)12-13-28(24)39(29)27-5-3-4-25(19-27)33(35,36)37/h3-5,7-8,10-13,17-20,23H,6,9,14-16H2,1-2H3,(H,38,43)(H,40,41)/t23-/m0/s1
• InChIKey: NZZQHIRRCNCZON-QHCPKHFHSA-N
• XLogP: 7.99
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.08
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid (CID 57396140) is 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid is CC(C)CC[C@@H](Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid?

The InChIKey is NZZQHIRRCNCZON-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H32ClF3N2O4/c1-20(2)6-9-23(16-21-7-10-22(11-8-21)32(43)38-15-14-30(40)41)31(42)29-18-24-17-26(34)12-13-28(24)39(29)27-5-3-4-25(19-27)33(35,36)37/h3-5,7-8,10-13,17-20,23H,6,9,14-16H2,1-2H3,(H,38,43)(H,40,41)/t23-/m0/s1.

What are the key properties of 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid?

3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid has a molecular weight of 613.08 g/mol, XLogP of 7.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S)-2-[5-chloro-1-[3-(trifluoromethyl)phenyl]indole-2-carbonyl]-5-methylhexyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57396140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).