6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole

C21H17ClF3N3S — CID 130458238

IUPAC6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole
SMILESCc1cccc(Sc2c(C)n(-c3cnn(CC(F)(F)F)c3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C21H17ClF3N3S/c1-13-4-3-5-17(8-13)29-20-14(2)28(19-9-15(22)6-7-18(19)20)16-10-26-27(11-16)12-21(23,24)25/h3-11H,12H2,1-2H3
InChIKeyIKTFNALYUAVUCB-UHFFFAOYSA-N
MW435.90 g/mol
LogP6.81
Rot. Bonds4

About 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole

6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole (PubChem CID 130458238) has the molecular formula C21H17ClF3N3S and a molecular weight of 435.90 g/mol. Its IUPAC name is 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole.

Molecular Properties

Compound Name6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole
PubChem CID130458238
Molecular FormulaC21H17ClF3N3S
Molecular Weight435.90 g/mol
Exact Mass435.08
IUPAC Name6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole
SMILESCc1cccc(Sc2c(C)n(-c3cnn(CC(F)(F)F)c3)c3cc(Cl)ccc23)c1
InChIInChI=1S/C21H17ClF3N3S/c1-13-4-3-5-17(8-13)29-20-14(2)28(19-9-15(22)6-7-18(19)20)16-10-26-27(11-16)12-21(23,24)25/h3-11H,12H2,1-2H3
InChIKeyIKTFNALYUAVUCB-UHFFFAOYSA-N
XLogP6.81
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.90
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole?
The IUPAC name of 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole (CID 130458238) is 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole.
What is the SMILES notation for 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole?
The canonical SMILES for 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole is Cc1cccc(Sc2c(C)n(-c3cnn(CC(F)(F)F)c3)c3cc(Cl)ccc23)c1.
What is the InChIKey of 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole?
The InChIKey is IKTFNALYUAVUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3S/c1-13-4-3-5-17(8-13)29-20-14(2)28(19-9-15(22)6-7-18(19)20)16-10-26-27(11-16)12-21(23,24)25/h3-11H,12H2,1-2H3.
What are the key properties of 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole?
6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole has a molecular weight of 435.90 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-3-(3-methylphenyl)sulfanyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole is sourced from PubChem (CID 130458238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).