4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid

C32H27ClN2O5S — CID 176773116

About 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176773116) has the molecular formula C32H27ClN2O5S and a molecular weight of 587.10 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176773116
• Molecular Formula: C32H27ClN2O5S
• Molecular Weight: 587.10 g/mol
• Exact Mass: 586.13
• IUPAC Name: 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2cccc(S(C)(=O)=O)c2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C32H27ClN2O5S/c1-20(22-9-11-23(12-10-22)32(37)38)34-31(36)29-18-26(24-6-4-8-28(17-24)41(2,39)40)16-25-13-14-35(30(25)29)19-21-5-3-7-27(33)15-21/h3-18,20H,19H2,1-2H3,(H,34,36)(H,37,38)/t20-/m0/s1
• InChIKey: JLBKFPVIDIOYED-FQEVSTJZSA-N
• XLogP: 6.60
• TPSA: 105.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.10
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176773116) is 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cccc(S(C)(=O)=O)c2)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is JLBKFPVIDIOYED-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H27ClN2O5S/c1-20(22-9-11-23(12-10-22)32(37)38)34-31(36)29-18-26(24-6-4-8-28(17-24)41(2,39)40)16-25-13-14-35(30(25)29)19-21-5-3-7-27(33)15-21/h3-18,20H,19H2,1-2H3,(H,34,36)(H,37,38)/t20-/m0/s1.

What are the key properties of 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 587.10 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176773116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).