2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile

C18H16N2O3S — CID 13088187

IUPAC2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile
SMILESCOc1ccc(CC#N)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C18H16N2O3S/c1-13-3-6-15(7-4-13)24(21,22)20-12-10-16-14(9-11-19)5-8-17(23-2)18(16)20/h3-8,10,12H,9H2,1-2H3
InChIKeyVFEPQYKUQVZMSO-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.26
Rot. Bonds4

About 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile

2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile (PubChem CID 13088187) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile
PubChem CID13088187
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile
SMILESCOc1ccc(CC#N)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
InChIInChI=1S/C18H16N2O3S/c1-13-3-6-15(7-4-13)24(21,22)20-12-10-16-14(9-11-19)5-8-17(23-2)18(16)20/h3-8,10,12H,9H2,1-2H3
InChIKeyVFEPQYKUQVZMSO-UHFFFAOYSA-N
XLogP3.26
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-hydroxy-3-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]butan-2-one
CID 11269210
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
2-[4,7-dimethoxy-1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
CID 11595914
2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile
CID 71659525
4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
CID 68712147
1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N-methylmethanamine
CID 59513523
ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate
CID 87338429
4-[2-(2-hydroxyethylamino)-1-iodoethyl]-1-(4-methylphenyl)sulfonylindole-7-carbonitrile
CID 129265153
[2-(cyanomethyl)-5-methoxyanilino] 4-methylbenzenesulfonate
CID 57137909
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520

Frequently Asked Questions

What is the IUPAC name of 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile?
The IUPAC name of 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile (CID 13088187) is 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile.
What is the SMILES notation for 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile?
The canonical SMILES for 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile is COc1ccc(CC#N)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12.
What is the InChIKey of 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile?
The InChIKey is VFEPQYKUQVZMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13-3-6-15(7-4-13)24(21,22)20-12-10-16-14(9-11-19)5-8-17(23-2)18(16)20/h3-8,10,12H,9H2,1-2H3.
What are the key properties of 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile?
2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile has a molecular weight of 340.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile is sourced from PubChem (CID 13088187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).