3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid

C40H35Cl3N2O4S — CID 175780933

About 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid

3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (PubChem CID 175780933) has the molecular formula C40H35Cl3N2O4S and a molecular weight of 746.16 g/mol. Its IUPAC name is 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
• PubChem CID: 175780933
• Molecular Formula: C40H35Cl3N2O4S
• Molecular Weight: 746.16 g/mol
• Exact Mass: 744.14
• IUPAC Name: 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
• SMILES: CC(Cc1cccc(C(=O)O)c1)c1c(CCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)n(C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc12
• InChI: InChI=1S/C40H35Cl3N2O4S/c1-26(21-27-9-8-14-31(22-27)40(46)47)38-33-24-32(41)16-18-36(33)45(39(29-10-4-2-5-11-29)30-12-6-3-7-13-30)37(38)19-20-44-50(48,49)25-28-15-17-34(42)35(43)23-28/h2-18,22-24,26,39,44H,19-21,25H2,1H3,(H,46,47)
• InChIKey: AZYLSEWZQGHLPO-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 88.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.16
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?

The IUPAC name of 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid (CID 175780933) is 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid.

What is the SMILES notation for 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?

The canonical SMILES for 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is CC(Cc1cccc(C(=O)O)c1)c1c(CCNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)n(C(c2ccccc2)c2ccccc2)c2ccc(Cl)cc12.

What is the InChIKey of 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?

The InChIKey is AZYLSEWZQGHLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35Cl3N2O4S/c1-26(21-27-9-8-14-31(22-27)40(46)47)38-33-24-32(41)16-18-36(33)45(39(29-10-4-2-5-11-29)30-12-6-3-7-13-30)37(38)19-20-44-50(48,49)25-28-15-17-34(42)35(43)23-28/h2-18,22-24,26,39,44H,19-21,25H2,1H3,(H,46,47).

What are the key properties of 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid?

3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid has a molecular weight of 746.16 g/mol, XLogP of 9.95, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid is sourced from PubChem (CID 175780933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).