5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one

C21H17N3O3S — CID 153490360

IUPAC5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
SMILES[C-]#[N+]c1cc(C2CC2)c2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]ccc13)CC2
InChIInChI=1S/C21H17N3O3S/c1-22-14-11-18(13-5-6-13)15-8-10-24(19(15)12-14)28(26,27)20-4-2-3-17-16(20)7-9-23-21(17)25/h2-4,7,9,11-13H,5-6,8,10H2,(H,23,25)
InChIKeyNJDAKOPGJDDTHW-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.71
Rot. Bonds3

About 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one

5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one (PubChem CID 153490360) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
PubChem CID153490360
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
SMILES[C-]#[N+]c1cc(C2CC2)c2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]ccc13)CC2
InChIInChI=1S/C21H17N3O3S/c1-22-14-11-18(13-5-6-13)15-8-10-24(19(15)12-14)28(26,27)20-4-2-3-17-16(20)7-9-23-21(17)25/h2-4,7,9,11-13H,5-6,8,10H2,(H,23,25)
InChIKeyNJDAKOPGJDDTHW-UHFFFAOYSA-N
XLogP3.71
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one 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
5-[(4-ethyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 146524270
5-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 146524268
5-(2,3-dihydroindol-1-ylsulfonyl)-2H-isoquinolin-1-one;5-[(4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one;5-[(5-methyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one;tris(5-[(6-methyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one)
CID 165058011
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2-oxidoisoquinolin-2-ium
CID 164740954
5-(3-amino-2,2-dimethylpiperidin-1-yl)sulfonyl-2H-isoquinolin-1-one
CID 21278298
1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile;1-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydropyrrolo[3,2-b]pyridine-6-carbonitrile
CID 160900329
5-spiro[1,2,3,3a,4,6a-hexahydropyrrolo[3,4-b]pyrrole-6,1'-cyclopropane]-5-ylsulfonyl-2H-isoquinolin-1-one
CID 146621173
4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
CID 146524238
benzyl N-[4-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-azaspiro[2.4]heptan-7-yl]carbamate
CID 155425020
4-naphthalen-1-ylsulfonyl-2,3-dihydro-1H-quinoxaline
CID 18422640
5-amino-2H-isoquinolin-1-one
CID 2072

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one (CID 153490360) is 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one is [C-]#[N+]c1cc(C2CC2)c2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]ccc13)CC2.
What is the InChIKey of 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one?
The InChIKey is NJDAKOPGJDDTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-22-14-11-18(13-5-6-13)15-8-10-24(19(15)12-14)28(26,27)20-4-2-3-17-16(20)7-9-23-21(17)25/h2-4,7,9,11-13H,5-6,8,10H2,(H,23,25).
What are the key properties of 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one?
5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one has a molecular weight of 391.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclopropyl-6-isocyano-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 153490360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).