1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile

C21H22N4O3S — CID 118181433

IUPAC1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2ccc3c(C#N)cccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22N4O3S/c1-23-10-12-24(13-11-23)20-14-17(6-7-21(20)28-2)29(26,27)25-9-8-18-16(15-22)4-3-5-19(18)25/h3-9,14H,10-13H2,1-2H3
InChIKeyKCXFFURQVLLMLJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.51
Rot. Bonds4

About 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile

1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile (PubChem CID 118181433) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile
PubChem CID118181433
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2ccc3c(C#N)cccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22N4O3S/c1-23-10-12-24(13-11-23)20-14-17(6-7-21(20)28-2)29(26,27)25-9-8-18-16(15-22)4-3-5-19(18)25/h3-9,14H,10-13H2,1-2H3
InChIKeyKCXFFURQVLLMLJ-UHFFFAOYSA-N
XLogP2.51
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-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-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile?
The IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile (CID 118181433) is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile.
What is the SMILES notation for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile?
The canonical SMILES for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile is COc1ccc(S(=O)(=O)n2ccc3c(C#N)cccc32)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile?
The InChIKey is KCXFFURQVLLMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-23-10-12-24(13-11-23)20-14-17(6-7-21(20)28-2)29(26,27)25-9-8-18-16(15-22)4-3-5-19(18)25/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile?
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile has a molecular weight of 410.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-4-carbonitrile is sourced from PubChem (CID 118181433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).