5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid

C36H18ClF4N3O4S — CID 153381131

IUPAC5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(-c3cc(F)c(C(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C36H18ClF4N3O4S/c37-29-15-27(36(45)46)30(39)16-26(29)20-3-1-4-21(13-20)34-33(32-22(17-42)5-2-6-23(32)18-43)28-14-24(38)9-12-31(28)44(34)49(47,48)25-10-7-19(8-11-25)35(40)41/h1-16,35H,(H,45,46)
InChIKeyWKSFPOZLVDSBAF-UHFFFAOYSA-N
MW700.07 g/mol
LogP9.19
Rot. Bonds7

About 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid

5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 153381131) has the molecular formula C36H18ClF4N3O4S and a molecular weight of 700.07 g/mol. Its IUPAC name is 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID153381131
Molecular FormulaC36H18ClF4N3O4S
Molecular Weight700.07 g/mol
Exact Mass699.06
IUPAC Name5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(-c3cc(F)c(C(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C36H18ClF4N3O4S/c37-29-15-27(36(45)46)30(39)16-26(29)20-3-1-4-21(13-20)34-33(32-22(17-42)5-2-6-23(32)18-43)28-14-24(38)9-12-31(28)44(34)49(47,48)25-10-7-19(8-11-25)35(40)41/h1-16,35H,(H,45,46)
InChIKeyWKSFPOZLVDSBAF-UHFFFAOYSA-N
XLogP9.19
TPSA123.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.07
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-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 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid (CID 153381131) is 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid is N#Cc1cccc(C#N)c1-c1c(-c2cccc(-c3cc(F)c(C(=O)O)cc3Cl)c2)n(S(=O)(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is WKSFPOZLVDSBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18ClF4N3O4S/c37-29-15-27(36(45)46)30(39)16-26(29)20-3-1-4-21(13-20)34-33(32-22(17-42)5-2-6-23(32)18-43)28-14-24(38)9-12-31(28)44(34)49(47,48)25-10-7-19(8-11-25)35(40)41/h1-16,35H,(H,45,46).
What are the key properties of 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid?
5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 700.07 g/mol, XLogP of 9.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 153381131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).