4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid

C31H22F4N2O3S — CID 176773242

About 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176773242) has the molecular formula C31H22F4N2O3S and a molecular weight of 578.59 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176773242
• Molecular Formula: C31H22F4N2O3S
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.13
• IUPAC Name: 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2[nH]cc(Sc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H22F4N2O3S/c1-17(18-2-4-20(5-3-18)30(39)40)37-29(38)25-14-21(19-6-10-23(32)11-7-19)15-26-28(25)27(16-36-26)41-24-12-8-22(9-13-24)31(33,34)35/h2-17,36H,1H3,(H,37,38)(H,39,40)/t17-/m0/s1
• InChIKey: PBMRQMXEMCKNCQ-KRWDZBQOSA-N
• XLogP: 8.33
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid (CID 176773242) is 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccc(F)cc2)cc2[nH]cc(Sc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is PBMRQMXEMCKNCQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H22F4N2O3S/c1-17(18-2-4-20(5-3-18)30(39)40)37-29(38)25-14-21(19-6-10-23(32)11-7-19)15-26-28(25)27(16-36-26)41-24-12-8-22(9-13-24)31(33,34)35/h2-17,36H,1H3,(H,37,38)(H,39,40)/t17-/m0/s1.

What are the key properties of 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 578.59 g/mol, XLogP of 8.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfanyl-1H-indole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176773242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).