1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile

C21H16N2OS2 — CID 142472376

IUPAC1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile
SMILESCc1ccc(S(=O)n2cc(-c3ccsc3C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C21H16N2OS2/c1-14-3-6-17(7-4-14)26(24)23-13-20(18-9-10-25-15(18)2)19-11-16(12-22)5-8-21(19)23/h3-11,13H,1-2H3
InChIKeyLPUMHKYJMIULCZ-UHFFFAOYSA-N
MW376.51 g/mol
LogP5.43
Rot. Bonds3

About 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile

1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile (PubChem CID 142472376) has the molecular formula C21H16N2OS2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile
PubChem CID142472376
Molecular FormulaC21H16N2OS2
Molecular Weight376.51 g/mol
Exact Mass376.07
IUPAC Name1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile
SMILESCc1ccc(S(=O)n2cc(-c3ccsc3C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C21H16N2OS2/c1-14-3-6-17(7-4-14)26(24)23-13-20(18-9-10-25-15(18)2)19-11-16(12-22)5-8-21(19)23/h3-11,13H,1-2H3
InChIKeyLPUMHKYJMIULCZ-UHFFFAOYSA-N
XLogP5.43
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
dimethyl(3-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}propyl)amine
CID 5329367
3-(5-Thien-3-ylpyridin-3-yl)-1Hindole 3h
CID 5329368
Dimethyl-[2-(5-thiophen-2-yl-1H-indol-3-yl)-ethyl]-amine
CID 11402988
Dimethyl-[2-(5-thiophen-3-yl-1H-indol-3-yl)-ethyl]-amine
CID 44214329
1-methyl-3-[(1-methyl-1H-indol-3-yl)(thien-2-yl)methyl]-1H-indole
CID 5087383
1-Benzenesulfonyl-3-(2-dimethylamino-ethyl)-1H-indole-5-carbonitrile
CID 9863380
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carbonitrile
CID 162657318
3-(1-isopropyl-1H-indol-3-yl)-2-(phenylsulfonyl)acrylonitrile
CID 1296011
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-thiophen-3-yl-1H-indole
CID 9994615
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-thiophen-2-yl-1H-indole
CID 10063060
5-Methyl-3-[(5-methylthiophen-2-YL)(phenyl)methyl]-1H-indole
CID 16009243

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile (CID 142472376) is 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile is Cc1ccc(S(=O)n2cc(-c3ccsc3C)c3cc(C#N)ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile?
The InChIKey is LPUMHKYJMIULCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS2/c1-14-3-6-17(7-4-14)26(24)23-13-20(18-9-10-25-15(18)2)19-11-16(12-22)5-8-21(19)23/h3-11,13H,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile?
1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile has a molecular weight of 376.51 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfinyl-3-(2-methylthiophen-3-yl)indole-5-carbonitrile is sourced from PubChem (CID 142472376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).