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

C39H34ClN3O7S — CID 10240424

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

4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (PubChem CID 10240424) has the molecular formula C39H34ClN3O7S and a molecular weight of 724.24 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
• PubChem CID: 10240424
• Molecular Formula: C39H34ClN3O7S
• Molecular Weight: 724.24 g/mol
• Exact Mass: 723.18
• IUPAC Name: 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
• SMILES: O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
• InChI: InChI=1S/C39H34ClN3O7S/c40-31-15-20-36-35(25-31)34(22-24-50-33-18-13-30(14-19-33)39(44)45)37(21-23-41-51(48,49)26-27-11-16-32(17-12-27)43(46)47)42(36)38(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-20,25,38,41H,21-24,26H2,(H,44,45)
• InChIKey: LZOTUWOIQAPOQN-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 140.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.24
LogP ≤ 5	7.82
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-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid?

The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid (CID 10240424) is 4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid.

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

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

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

The InChIKey is LZOTUWOIQAPOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClN3O7S/c40-31-15-20-36-35(25-31)34(22-24-50-33-18-13-30(14-19-33)39(44)45)37(21-23-41-51(48,49)26-27-11-16-32(17-12-27)43(46)47)42(36)38(28-7-3-1-4-8-28)29-9-5-2-6-10-29/h1-20,25,38,41H,21-24,26H2,(H,44,45).

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

4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid has a molecular weight of 724.24 g/mol, XLogP of 7.82, 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-nitrophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10240424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).