4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid

C36H23F3N2O5S — CID 156685566

About 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid

4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid (PubChem CID 156685566) has the molecular formula C36H23F3N2O5S and a molecular weight of 652.65 g/mol. Its IUPAC name is 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid
• PubChem CID: 156685566
• Molecular Formula: C36H23F3N2O5S
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.13
• IUPAC Name: 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid
• SMILES: [C-]#[N+]c1ccccc1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3OC)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
• InChI: InChI=1S/C36H23F3N2O5S/c1-40-30-9-4-3-8-28(30)33-29-20-25(37)13-17-31(29)41(47(44,45)26-14-10-21(11-15-26)35(38)39)34(33)23-7-5-6-22(18-23)27-16-12-24(36(42)43)19-32(27)46-2/h3-20,35H,2H3,(H,42,43)
• InChIKey: OPMRTQQUZPSHQZ-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid (CID 156685566) is 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid is [C-]#[N+]c1ccccc1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3OC)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.

What is the InChIKey of 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid?

The InChIKey is OPMRTQQUZPSHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23F3N2O5S/c1-40-30-9-4-3-8-28(30)33-29-20-25(37)13-17-31(29)41(47(44,45)26-14-10-21(11-15-26)35(38)39)34(33)23-7-5-6-22(18-23)27-16-12-24(36(42)43)19-32(27)46-2/h3-20,35H,2H3,(H,42,43).

What are the key properties of 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid?

4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid has a molecular weight of 652.65 g/mol, XLogP of 9.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanophenyl)indol-2-yl]phenyl]-3-methoxybenzoic acid is sourced from PubChem (CID 156685566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).