4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

C39H33Cl2N3O7S — CID 10312695

About 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid

4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10312695) has the molecular formula C39H33Cl2N3O7S and a molecular weight of 758.68 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
• PubChem CID: 10312695
• Molecular Formula: C39H33Cl2N3O7S
• Molecular Weight: 758.68 g/mol
• Exact Mass: 757.14
• IUPAC Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)cc3[N+](=O)[O-])n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C39H33Cl2N3O7S/c40-30-15-18-35-34(23-30)33(20-22-51-32-16-12-28(13-17-32)39(45)46)36(43(35)38(26-7-3-1-4-8-26)27-9-5-2-6-10-27)19-21-42-52(49,50)25-29-11-14-31(41)24-37(29)44(47)48/h1-18,23-24,38,42H,19-22,25H2,(H,45,46)
• InChIKey: WHXWYUUNFUXOHO-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 140.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.68
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10312695) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

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

The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc(Cl)cc3[N+](=O)[O-])n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.

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

The InChIKey is WHXWYUUNFUXOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl2N3O7S/c40-30-15-18-35-34(23-30)33(20-22-51-32-16-12-28(13-17-32)39(45)46)36(43(35)38(26-7-3-1-4-8-26)27-9-5-2-6-10-27)19-21-42-52(49,50)25-29-11-14-31(41)24-37(29)44(47)48/h1-18,23-24,38,42H,19-22,25H2,(H,45,46).

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

4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 758.68 g/mol, XLogP of 8.48, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-chloro-2-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10312695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).