1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile

C21H22N4O3S — CID 118181439

IUPAC1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22N4O3S/c1-23-9-11-24(12-10-23)20-14-18(4-6-21(20)28-2)29(26,27)25-8-7-17-13-16(15-22)3-5-19(17)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyBOYZOXNIMFFRQX-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.51
Rot. Bonds4

About 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile

1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile (PubChem CID 118181439) 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-5-carbonitrile.

Molecular Properties

Compound Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile
PubChem CID118181439
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile
SMILESCOc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22N4O3S/c1-23-9-11-24(12-10-23)20-14-18(4-6-21(20)28-2)29(26,27)25-8-7-17-13-16(15-22)3-5-19(17)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyBOYZOXNIMFFRQX-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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile?
The IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile (CID 118181439) is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile.
What is the SMILES notation for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile?
The canonical SMILES for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile is COc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile?
The InChIKey is BOYZOXNIMFFRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-23-9-11-24(12-10-23)20-14-18(4-6-21(20)28-2)29(26,27)25-8-7-17-13-16(15-22)3-5-19(17)25/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile?
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-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-5-carbonitrile is sourced from PubChem (CID 118181439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).