N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide

C21H17ClN4O4S — CID 146524278

IUPACN-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide
SMILESCOc1ncc(Cl)c2c(S(=O)(=O)N3CCc4c(NC(C)=O)cc(C#N)cc43)cccc12
InChIInChI=1S/C21H17ClN4O4S/c1-12(27)25-17-8-13(10-23)9-18-14(17)6-7-26(18)31(28,29)19-5-3-4-15-20(19)16(22)11-24-21(15)30-2/h3-5,8-9,11H,6-7H2,1-2H3,(H,25,27)
InChIKeyJWLMQZXJJUPPJE-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.48
Rot. Bonds4

About N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide

N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide (PubChem CID 146524278) has the molecular formula C21H17ClN4O4S and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide
PubChem CID146524278
Molecular FormulaC21H17ClN4O4S
Molecular Weight456.91 g/mol
Exact Mass456.07
IUPAC NameN-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide
SMILESCOc1ncc(Cl)c2c(S(=O)(=O)N3CCc4c(NC(C)=O)cc(C#N)cc43)cccc12
InChIInChI=1S/C21H17ClN4O4S/c1-12(27)25-17-8-13(10-23)9-18-14(17)6-7-26(18)31(28,29)19-5-3-4-15-20(19)16(22)11-24-21(15)30-2/h3-5,8-9,11H,6-7H2,1-2H3,(H,25,27)
InChIKeyJWLMQZXJJUPPJE-UHFFFAOYSA-N
XLogP3.48
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide 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
1-(4-methylisoquinolin-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524312
4-amino-1-[(4-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)sulfonyl]-2,3-dihydroindole-6-carbonitrile
CID 154627601
methyl 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carboxylate
CID 68695985
1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524262
4-cyano-N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzamide
CID 24993216
[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404
2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile
CID 110737760
methyl 2-(4-chlorophenyl)-2-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]acetate
CID 42958835
methyl 1-(2-chloro-5-methylsulfonylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 55589959
4-methoxy-1-(2-methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carboxamide
CID 141166293
2-[(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile
CID 110709564

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide?
The IUPAC name of N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide (CID 146524278) is N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide.
What is the SMILES notation for N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide?
The canonical SMILES for N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide is COc1ncc(Cl)c2c(S(=O)(=O)N3CCc4c(NC(C)=O)cc(C#N)cc43)cccc12.
What is the InChIKey of N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide?
The InChIKey is JWLMQZXJJUPPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O4S/c1-12(27)25-17-8-13(10-23)9-18-14(17)6-7-26(18)31(28,29)19-5-3-4-15-20(19)16(22)11-24-21(15)30-2/h3-5,8-9,11H,6-7H2,1-2H3,(H,25,27).
What are the key properties of N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide?
N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide has a molecular weight of 456.91 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-1-methoxyisoquinolin-5-yl)sulfonyl-6-cyano-2,3-dihydroindol-4-yl]acetamide is sourced from PubChem (CID 146524278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).