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

C21H22N4O2S — CID 155371435

IUPAC1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile
SMILESCOc1ccc(S(=O)n2ccc3cc(C#N)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22N4O2S/c1-23-9-11-24(12-10-23)20-14-18(4-6-21(20)27-2)28(26)25-8-7-17-13-16(15-22)3-5-19(17)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFHIRVCJHYKXQCX-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.84
Rot. Bonds4

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

1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile (PubChem CID 155371435) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile.

Molecular Properties

Compound Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile
PubChem CID155371435
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile
SMILESCOc1ccc(S(=O)n2ccc3cc(C#N)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22N4O2S/c1-23-9-11-24(12-10-23)20-14-18(4-6-21(20)27-2)28(26)25-8-7-17-13-16(15-22)3-5-19(17)25/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFHIRVCJHYKXQCX-UHFFFAOYSA-N
XLogP2.84
TPSA61.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile
CID 118181439
1-(2-methoxy-5-methylphenyl)-4-methylpiperazine
CID 20811370
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]indole-6-carbonitrile
CID 21201404
5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile
CID 166710917
methyl 5-cyanoindole-1-carboxylate
CID 15422551
6-bromo-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
CID 118181432
3-(difluoromethyl)-5-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfinylindole;ethane
CID 144864074
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,5-dione
CID 53358105
5-ethyl-2-methoxy-3-(4-methylpiperazin-1-yl)-11-oxo-6H-indolo[2,3-b]quinoline-8-carbonitrile;1-methylpiperazine
CID 158905762
3-(difluoromethyl)-1-[3-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-methoxyphenyl]sulfinyl-6-fluoroindole;ethane
CID 144864072
1-[4-(5-cyano-1H-indol-3-yl)butyl]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 18675609

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile?
The IUPAC name of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile (CID 155371435) is 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile.
What is the SMILES notation for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile?
The canonical SMILES for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile is COc1ccc(S(=O)n2ccc3cc(C#N)ccc32)cc1N1CCN(C)CC1.
What is the InChIKey of 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile?
The InChIKey is FHIRVCJHYKXQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-23-9-11-24(12-10-23)20-14-18(4-6-21(20)27-2)28(26)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]sulfinylindole-5-carbonitrile?
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile has a molecular weight of 394.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfinylindole-5-carbonitrile is sourced from PubChem (CID 155371435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).