4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile

C18H13ClN4O3S — CID 146524238

IUPAC4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
SMILESN#Cc1cc(N)c2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]cc(Cl)c13)CC2
InChIInChI=1S/C18H13ClN4O3S/c19-13-9-22-18(24)12-2-1-3-16(17(12)13)27(25,26)23-5-4-11-14(21)6-10(8-20)7-15(11)23/h1-3,6-7,9H,4-5,21H2,(H,22,24)
InChIKeyRUYIDRGITHKTKM-UHFFFAOYSA-N
MW400.85 g/mol
LogP2.39
Rot. Bonds2

About 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile

4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile (PubChem CID 146524238) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
PubChem CID146524238
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
SMILESN#Cc1cc(N)c2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]cc(Cl)c13)CC2
InChIInChI=1S/C18H13ClN4O3S/c19-13-9-22-18(24)12-2-1-3-16(17(12)13)27(25,26)23-5-4-11-14(21)6-10(8-20)7-15(11)23/h1-3,6-7,9H,4-5,21H2,(H,22,24)
InChIKeyRUYIDRGITHKTKM-UHFFFAOYSA-N
XLogP2.39
TPSA120.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile with MolForge

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Related Compounds

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
4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
CID 154627601
4-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile;bis(1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-ethyl-2,3-dihydroindole-6-carbonitrile);1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-4-propyl-2,3-dihydroindole-6-carbonitrile;4-ethyl-1-[(4-methyl-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
CID 164982568
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
CID 67242547
N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide
CID 146524278
5-[(6-isocyano-4-methyl-2,3-dihydroindol-1-yl)sulfonyl]-4-methyl-2H-isoquinolin-1-one
CID 153490363
5-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 146524268
5-(1,4-diazepan-1-ylsulfonyl)-4-fluoro-2H-isoquinolin-1-one
CID 70195371
5-[(4-ethyl-2,3-dihydroindol-1-yl)sulfonyl]-2H-isoquinolin-1-one
CID 146524270
1-(4-methylisoquinolin-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524312
1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524262
1-(2-chlorophenyl)sulfonyl-5-methyl-2,3-dihydroindol-6-amine
CID 83209711

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
The IUPAC name of 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile (CID 146524238) is 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile.
What is the SMILES notation for 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
The canonical SMILES for 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile is N#Cc1cc(N)c2c(c1)N(S(=O)(=O)c1cccc3c(=O)[nH]cc(Cl)c13)CC2.
What is the InChIKey of 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
The InChIKey is RUYIDRGITHKTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c19-13-9-22-18(24)12-2-1-3-16(17(12)13)27(25,26)23-5-4-11-14(21)6-10(8-20)7-15(11)23/h1-3,6-7,9H,4-5,21H2,(H,22,24).
What are the key properties of 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile has a molecular weight of 400.85 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4-chloro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile is sourced from PubChem (CID 146524238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).