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

C19H18N4O3S — CID 154627601

IUPAC4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
SMILESCC1CNC(=O)c2cccc(S(=O)(=O)N3CCc4c(N)cc(C#N)cc43)c21
InChIInChI=1S/C19H18N4O3S/c1-11-10-22-19(24)14-3-2-4-17(18(11)14)27(25,26)23-6-5-13-15(21)7-12(9-20)8-16(13)23/h2-4,7-8,11H,5-6,10,21H2,1H3,(H,22,24)
InChIKeyPWJWNJKQLMWZAP-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.74
Rot. Bonds2

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

4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile (PubChem CID 154627601) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
PubChem CID154627601
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
SMILESCC1CNC(=O)c2cccc(S(=O)(=O)N3CCc4c(N)cc(C#N)cc43)c21
InChIInChI=1S/C19H18N4O3S/c1-11-10-22-19(24)14-3-2-4-17(18(11)14)27(25,26)23-6-5-13-15(21)7-12(9-20)8-16(13)23/h2-4,7-8,11H,5-6,10,21H2,1H3,(H,22,24)
InChIKeyPWJWNJKQLMWZAP-UHFFFAOYSA-N
XLogP1.74
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
The IUPAC name of 4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile (CID 154627601) is 4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile.
What is the SMILES notation for 4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
The canonical SMILES for 4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile is CC1CNC(=O)c2cccc(S(=O)(=O)N3CCc4c(N)cc(C#N)cc43)c21.
What is the InChIKey of 4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
The InChIKey is PWJWNJKQLMWZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-11-10-22-19(24)14-3-2-4-17(18(11)14)27(25,26)23-6-5-13-15(21)7-12(9-20)8-16(13)23/h2-4,7-8,11H,5-6,10,21H2,1H3,(H,22,24).
What are the key properties of 4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile?
4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile has a molecular weight of 382.45 g/mol, XLogP of 1.74, 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-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile is sourced from PubChem (CID 154627601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).