4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid

C36H19F4N3O4S — CID 156685841

IUPAC4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3F)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C36H19F4N3O4S/c1-42-30-7-3-6-24(19-41)32(30)33-28-18-25(37)11-15-31(28)43(48(46,47)26-12-8-20(9-13-26)35(39)40)34(33)22-5-2-4-21(16-22)27-14-10-23(36(44)45)17-29(27)38/h2-18,35H,(H,44,45)
InChIKeyHPPWYXJXBVPPPR-UHFFFAOYSA-N
MW665.62 g/mol
LogP9.22
Rot. Bonds7

About 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid

4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid (PubChem CID 156685841) has the molecular formula C36H19F4N3O4S and a molecular weight of 665.62 g/mol. Its IUPAC name is 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid
PubChem CID156685841
Molecular FormulaC36H19F4N3O4S
Molecular Weight665.62 g/mol
Exact Mass665.10
IUPAC Name4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3F)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C36H19F4N3O4S/c1-42-30-7-3-6-24(19-41)32(30)33-28-18-25(37)11-15-31(28)43(48(46,47)26-12-8-20(9-13-26)35(39)40)34(33)22-5-2-4-21(16-22)27-14-10-23(36(44)45)17-29(27)38/h2-18,35H,(H,44,45)
InChIKeyHPPWYXJXBVPPPR-UHFFFAOYSA-N
XLogP9.22
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.62
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid (CID 156685841) is 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid is [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3F)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid?
The InChIKey is HPPWYXJXBVPPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19F4N3O4S/c1-42-30-7-3-6-24(19-41)32(30)33-28-18-25(37)11-15-31(28)43(48(46,47)26-12-8-20(9-13-26)35(39)40)34(33)22-5-2-4-21(16-22)27-14-10-23(36(44)45)17-29(27)38/h2-18,35H,(H,44,45).
What are the key properties of 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid?
4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid has a molecular weight of 665.62 g/mol, XLogP of 9.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 156685841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).