2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile

C37H22ClF2N3O4S — CID 159931012

About 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile

2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile (PubChem CID 159931012) has the molecular formula C37H22ClF2N3O4S and a molecular weight of 678.12 g/mol. Its IUPAC name is 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 159931012
• Molecular Formula: C37H22ClF2N3O4S
• Molecular Weight: 678.12 g/mol
• Exact Mass: 677.10
• IUPAC Name: 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(C)=O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(O)cc12
• InChI: InChI=1S/C37H22ClF2N3O4S/c1-21(44)23-11-15-29(31(38)18-23)24-5-3-6-25(17-24)36-35(34-26(20-41)7-4-8-32(34)42-2)30-19-27(45)12-16-33(30)43(36)48(46,47)28-13-9-22(10-14-28)37(39)40/h3-19,37,45H,1H3
• InChIKey: NZQFPHBQAMZCIH-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 104.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.12
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile?

The IUPAC name of 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile (CID 159931012) is 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(C)=O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(O)cc12.

What is the InChIKey of 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile?

The InChIKey is NZQFPHBQAMZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22ClF2N3O4S/c1-21(44)23-11-15-29(31(38)18-23)24-5-3-6-25(17-24)36-35(34-26(20-41)7-4-8-32(34)42-2)30-19-27(45)12-16-33(30)43(36)48(46,47)28-13-9-22(10-14-28)37(39)40/h3-19,37,45H,1H3.

What are the key properties of 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile?

2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 678.12 g/mol, XLogP of 9.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 159931012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).