3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid

C36H21ClF3N3O3S — CID 170104082

IUPAC3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(C3=C(Cl)C=C(C(=O)O)CC3)c2)n(S(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C36H21ClF3N3O3S/c37-30-16-23(36(44)45)9-13-28(30)21-3-1-4-22(15-21)34-33(32-24(18-41)5-2-6-25(32)19-42)29-17-26(38)10-14-31(29)43(34)47(46)27-11-7-20(8-12-27)35(39)40/h1-8,10-12,14-17,35H,9,13H2,(H,44,45)
InChIKeyPTVFLMJMWUDOCP-UHFFFAOYSA-N
MW668.10 g/mol
LogP9.12
Rot. Bonds7

About 3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid

3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 170104082) has the molecular formula C36H21ClF3N3O3S and a molecular weight of 668.10 g/mol. Its IUPAC name is 3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid
PubChem CID170104082
Molecular FormulaC36H21ClF3N3O3S
Molecular Weight668.10 g/mol
Exact Mass667.09
IUPAC Name3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(C3=C(Cl)C=C(C(=O)O)CC3)c2)n(S(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C36H21ClF3N3O3S/c37-30-16-23(36(44)45)9-13-28(30)21-3-1-4-22(15-21)34-33(32-24(18-41)5-2-6-25(32)19-42)29-17-26(38)10-14-31(29)43(34)47(46)27-11-7-20(8-12-27)35(39)40/h1-8,10-12,14-17,35H,9,13H2,(H,44,45)
InChIKeyPTVFLMJMWUDOCP-UHFFFAOYSA-N
XLogP9.12
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.10
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid (CID 170104082) is 3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid is N#Cc1cccc(C#N)c1-c1c(-c2cccc(C3=C(Cl)C=C(C(=O)O)CC3)c2)n(S(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of 3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is PTVFLMJMWUDOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21ClF3N3O3S/c37-30-16-23(36(44)45)9-13-28(30)21-3-1-4-22(15-21)34-33(32-24(18-41)5-2-6-25(32)19-42)29-17-26(38)10-14-31(29)43(34)47(46)27-11-7-20(8-12-27)35(39)40/h1-8,10-12,14-17,35H,9,13H2,(H,44,45).
What are the key properties of 3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid?
3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 668.10 g/mol, XLogP of 9.12, 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-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 170104082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).