6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole

C25H19ClFN3S — CID 130458243

IUPAC6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole
SMILESCc1cccc(Sc2c(C)n(-c3cnn(-c4ccc(F)cc4)c3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C25H19ClFN3S/c1-16-4-3-5-22(12-16)31-25-17(2)30(24-13-18(26)6-11-23(24)25)21-14-28-29(15-21)20-9-7-19(27)8-10-20/h3-15H,1-2H3
InChIKeyGONPQDYZFRNZLO-UHFFFAOYSA-N
MW447.97 g/mol
LogP7.38
Rot. Bonds4

About 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole

6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole (PubChem CID 130458243) has the molecular formula C25H19ClFN3S and a molecular weight of 447.97 g/mol. Its IUPAC name is 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole.

Molecular Properties

Compound Name6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole
PubChem CID130458243
Molecular FormulaC25H19ClFN3S
Molecular Weight447.97 g/mol
Exact Mass447.10
IUPAC Name6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole
SMILESCc1cccc(Sc2c(C)n(-c3cnn(-c4ccc(F)cc4)c3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C25H19ClFN3S/c1-16-4-3-5-22(12-16)31-25-17(2)30(24-13-18(26)6-11-23(24)25)21-14-28-29(15-21)20-9-7-19(27)8-10-20/h3-15H,1-2H3
InChIKeyGONPQDYZFRNZLO-UHFFFAOYSA-N
XLogP7.38
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole?
The IUPAC name of 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole (CID 130458243) is 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole.
What is the SMILES notation for 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole?
The canonical SMILES for 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole is Cc1cccc(Sc2c(C)n(-c3cnn(-c4ccc(F)cc4)c3)c3cc(Cl)ccc23)c1.
What is the InChIKey of 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole?
The InChIKey is GONPQDYZFRNZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3S/c1-16-4-3-5-22(12-16)31-25-17(2)30(24-13-18(26)6-11-23(24)25)21-14-28-29(15-21)20-9-7-19(27)8-10-20/h3-15H,1-2H3.
What are the key properties of 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole?
6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole has a molecular weight of 447.97 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-(4-fluorophenyl)pyrazol-4-yl]-2-methyl-3-(3-methylphenyl)sulfanylindole is sourced from PubChem (CID 130458243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).