5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium

C20H17N3O3S — CID 164740954

IUPAC5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium
SMILES[C-]#[N+]c1cc(C)c2c(c1)N(S(=O)(=O)c1cccc3c[n+]([O-])cc(C)c13)CC2
InChIInChI=1S/C20H17N3O3S/c1-13-9-16(21-3)10-18-17(13)7-8-23(18)27(25,26)19-6-4-5-15-12-22(24)11-14(2)20(15)19/h4-6,9-12H,7-8H2,1-2H3
InChIKeyPFPNKNISDSSFLN-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.39
Rot. Bonds2

About 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium

5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium (PubChem CID 164740954) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium
PubChem CID164740954
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium
SMILES[C-]#[N+]c1cc(C)c2c(c1)N(S(=O)(=O)c1cccc3c[n+]([O-])cc(C)c13)CC2
InChIInChI=1S/C20H17N3O3S/c1-13-9-16(21-3)10-18-17(13)7-8-23(18)27(25,26)19-6-4-5-15-12-22(24)11-14(2)20(15)19/h4-6,9-12H,7-8H2,1-2H3
InChIKeyPFPNKNISDSSFLN-UHFFFAOYSA-N
XLogP3.39
TPSA68.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium with MolForge

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Related Compounds

5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 153490363
1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524262
5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 153490360
methyl 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carboxylate
CID 68695985
tert-butyl N-[(3S)-1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 155425073
1-(4-methylisoquinolin-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524312
4-bromoisoquinoline;4-bromo-5-nitroisoquinoline;6-isocyano-2,3-dihydro-1H-indole;5-[(6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-4-methylisoquinoline;4-methylisoquinolin-5-amine;4-methylisoquinoline-5-sulfonyl chloride;4-methyl-5-nitroisoquinoline
CID 165088851
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-(8-chloronaphthalen-1-yl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 4678794
2-[(6-methyl-4-oxo-2,3-dihydroquinolin-1-yl)sulfonyl]benzonitrile
CID 110634944
4-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-quinoxaline
CID 18422640

Frequently Asked Questions

What is the IUPAC name of 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium?
The IUPAC name of 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium (CID 164740954) is 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium is [C-]#[N+]c1cc(C)c2c(c1)N(S(=O)(=O)c1cccc3c[n+]([O-])cc(C)c13)CC2.
What is the InChIKey of 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium?
The InChIKey is PFPNKNISDSSFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-13-9-16(21-3)10-18-17(13)7-8-23(18)27(25,26)19-6-4-5-15-12-22(24)11-14(2)20(15)19/h4-6,9-12H,7-8H2,1-2H3.
What are the key properties of 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium?
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium has a molecular weight of 379.44 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 164740954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).