1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile

C18H21F3N4OS — CID 143185586

IUPAC1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCCS(=O)N1CCN(c2c(C#N)c3ccc(C(F)(F)F)cc3n2C)CC1
InChIInChI=1S/C18H21F3N4OS/c1-3-10-27(26)25-8-6-24(7-9-25)17-15(12-22)14-5-4-13(18(19,20)21)11-16(14)23(17)2/h4-5,11H,3,6-10H2,1-2H3
InChIKeyXPWHAALFEVHWRM-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.26
Rot. Bonds4

About 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile

1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 143185586) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile
PubChem CID143185586
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCCS(=O)N1CCN(c2c(C#N)c3ccc(C(F)(F)F)cc3n2C)CC1
InChIInChI=1S/C18H21F3N4OS/c1-3-10-27(26)25-8-6-24(7-9-25)17-15(12-22)14-5-4-13(18(19,20)21)11-16(14)23(17)2/h4-5,11H,3,6-10H2,1-2H3
InChIKeyXPWHAALFEVHWRM-UHFFFAOYSA-N
XLogP3.26
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile 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 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile?
The IUPAC name of 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile (CID 143185586) is 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile.
What is the SMILES notation for 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile?
The canonical SMILES for 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile is CCCS(=O)N1CCN(c2c(C#N)c3ccc(C(F)(F)F)cc3n2C)CC1.
What is the InChIKey of 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile?
The InChIKey is XPWHAALFEVHWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c1-3-10-27(26)25-8-6-24(7-9-25)17-15(12-22)14-5-4-13(18(19,20)21)11-16(14)23(17)2/h4-5,11H,3,6-10H2,1-2H3.
What are the key properties of 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile?
1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 398.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 143185586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).