3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid

C36H20ClF2N3O4S — CID 156685903

IUPAC3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc12
InChIInChI=1S/C36H20ClF2N3O4S/c1-41-30-10-5-8-25(20-40)32(30)33-28-9-2-3-11-31(28)42(47(45,46)26-15-12-21(13-16-26)35(38)39)34(33)23-7-4-6-22(18-23)27-17-14-24(36(43)44)19-29(27)37/h2-19,35H,(H,43,44)
InChIKeyHWBFLLIBXLAOJK-UHFFFAOYSA-N
MW664.09 g/mol
LogP9.59
Rot. Bonds7

About 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid

3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid (PubChem CID 156685903) has the molecular formula C36H20ClF2N3O4S and a molecular weight of 664.09 g/mol. Its IUPAC name is 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid
PubChem CID156685903
Molecular FormulaC36H20ClF2N3O4S
Molecular Weight664.09 g/mol
Exact Mass663.08
IUPAC Name3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid
SMILES[C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc12
InChIInChI=1S/C36H20ClF2N3O4S/c1-41-30-10-5-8-25(20-40)32(30)33-28-9-2-3-11-31(28)42(47(45,46)26-15-12-21(13-16-26)35(38)39)34(33)23-7-4-6-22(18-23)27-17-14-24(36(43)44)19-29(27)37/h2-19,35H,(H,43,44)
InChIKeyHWBFLLIBXLAOJK-UHFFFAOYSA-N
XLogP9.59
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.09
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[3-(4-acetyl-2-chlorophenyl)phenyl]-1-[4-(difluoromethyl)phenyl]sulfonyl-5-hydroxyindol-3-yl]-3-isocyanobenzonitrile
CID 159931012
4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid
CID 156685841
2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid
CID 156685709
methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate
CID 156685545
3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanocyclohexen-1-yl)indol-2-yl]phenyl]benzoic acid
CID 156685671
N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide
CID 156685936
methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate
CID 156685541
2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile
CID 147153342
2-[[3-chloro-4-[3-[1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoyl]amino]ethanesulfonic acid
CID 156685616
3-[3-[3-(2-isocyanothiophen-3-yl)-1-(4-methylphenyl)sulfonylindol-2-yl]phenyl]benzoic acid
CID 156685745
methyl 3-chloro-4-[3-[5-fluoro-1-(4-fluorophenyl)sulfonyl-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]benzoate
CID 156685913
4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid
CID 170102788

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid (CID 156685903) is 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid is [C-]#[N+]c1cccc(C#N)c1-c1c(-c2cccc(-c3ccc(C(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccccc12.
What is the InChIKey of 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid?
The InChIKey is HWBFLLIBXLAOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20ClF2N3O4S/c1-41-30-10-5-8-25(20-40)32(30)33-28-9-2-3-11-31(28)42(47(45,46)26-15-12-21(13-16-26)35(38)39)34(33)23-7-4-6-22(18-23)27-17-14-24(36(43)44)19-29(27)37/h2-19,35H,(H,43,44).
What are the key properties of 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid?
3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid has a molecular weight of 664.09 g/mol, XLogP of 9.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonylindol-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 156685903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).