4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid

C37H22F3N3O3S — CID 170102788

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

4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid (PubChem CID 170102788) has the molecular formula C37H22F3N3O3S and a molecular weight of 645.66 g/mol. Its IUPAC name is 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid
• PubChem CID: 170102788
• Molecular Formula: C37H22F3N3O3S
• Molecular Weight: 645.66 g/mol
• Exact Mass: 645.13
• IUPAC Name: 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1-c1cccc(-c2c(-c3c(C#N)cccc3C#N)c3cc(F)ccc3n2S(=O)c2ccc(C(F)F)cc2)c1
• InChI: InChI=1S/C37H22F3N3O3S/c1-21-16-25(37(44)45)10-14-30(21)23-4-2-5-24(17-23)35-34(33-26(19-41)6-3-7-27(33)20-42)31-18-28(38)11-15-32(31)43(35)47(46)29-12-8-22(9-13-29)36(39)40/h2-18,36H,1H3,(H,44,45)
• InChIKey: YSPZXDNOIBHOQA-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 106.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.66
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid?

The IUPAC name of 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid (CID 170102788) is 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cccc(-c2c(-c3c(C#N)cccc3C#N)c3cc(F)ccc3n2S(=O)c2ccc(C(F)F)cc2)c1.

What is the InChIKey of 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid?

The InChIKey is YSPZXDNOIBHOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F3N3O3S/c1-21-16-25(37(44)45)10-14-30(21)23-4-2-5-24(17-23)35-34(33-26(19-41)6-3-7-27(33)20-42)31-18-28(38)11-15-32(31)43(35)47(46)29-12-8-22(9-13-29)36(39)40/h2-18,36H,1H3,(H,44,45).

What are the key properties of 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid?

4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid has a molecular weight of 645.66 g/mol, XLogP of 9.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 170102788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).