1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile

C19H15N3O3S — CID 146524262

IUPAC1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
SMILESCc1c[n+]([O-])cc2cccc(S(=O)(=O)N3CCc4ccc(C#N)cc43)c12
InChIInChI=1S/C19H15N3O3S/c1-13-11-21(23)12-16-3-2-4-18(19(13)16)26(24,25)22-8-7-15-6-5-14(10-20)9-17(15)22/h2-6,9,11-12H,7-8H2,1H3
InChIKeyZLXNZDIZSVGYJY-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.40
Rot. Bonds2

About 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile

1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile (PubChem CID 146524262) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile.

Molecular Properties

Compound Name1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
PubChem CID146524262
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
SMILESCc1c[n+]([O-])cc2cccc(S(=O)(=O)N3CCc4ccc(C#N)cc43)c12
InChIInChI=1S/C19H15N3O3S/c1-13-11-21(23)12-16-3-2-4-18(19(13)16)26(24,25)22-8-7-15-6-5-14(10-20)9-17(15)22/h2-6,9,11-12H,7-8H2,1H3
InChIKeyZLXNZDIZSVGYJY-UHFFFAOYSA-N
XLogP2.40
TPSA88.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylisoquinolin-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524312
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium
CID 164740954
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
1-(2-chlorophenyl)sulfonyl-5-methyl-2,3-dihydroindol-6-amine
CID 83209711
4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile
CID 20756530
1-(2,4-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-amine
CID 28707117
3-(2,3-dihydroindol-1-ylsulfonyl)pyridine-2-carbonitrile
CID 106545109
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 9235357
1-(2-methoxy-5-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 110287385
3-[(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methylbenzonitrile
CID 75468333
2-[(6-methyl-4-oxo-2,3-dihydroquinolin-1-yl)sulfonyl]benzonitrile
CID 110634944

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile?
The IUPAC name of 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile (CID 146524262) is 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile.
What is the SMILES notation for 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile?
The canonical SMILES for 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile is Cc1c[n+]([O-])cc2cccc(S(=O)(=O)N3CCc4ccc(C#N)cc43)c12.
What is the InChIKey of 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile?
The InChIKey is ZLXNZDIZSVGYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-13-11-21(23)12-16-3-2-4-18(19(13)16)26(24,25)22-8-7-15-6-5-14(10-20)9-17(15)22/h2-6,9,11-12H,7-8H2,1H3.
What are the key properties of 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile?
1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile has a molecular weight of 365.41 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile is sourced from PubChem (CID 146524262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).