2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide

C21H22N4O4S — CID 138977166

IUPAC2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)C=CN(S(=O)(=O)N(C)C)C2c1c[nH]c2c(O)cccc12
InChIInChI=1S/C21H22N4O4S/c1-22-21(27)14-7-8-15-13(11-14)9-10-25(30(28,29)24(2)3)20(15)17-12-23-19-16(17)5-4-6-18(19)26/h4-12,20,23,26H,1-3H3,(H,22,27)
InChIKeyBDCQUHITQORAKU-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.42
Rot. Bonds4

About 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide

2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide (PubChem CID 138977166) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide
PubChem CID138977166
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide
SMILESCNC(=O)c1ccc2c(c1)C=CN(S(=O)(=O)N(C)C)C2c1c[nH]c2c(O)cccc12
InChIInChI=1S/C21H22N4O4S/c1-22-21(27)14-7-8-15-13(11-14)9-10-25(30(28,29)24(2)3)20(15)17-12-23-19-16(17)5-4-6-18(19)26/h4-12,20,23,26H,1-3H3,(H,22,27)
InChIKeyBDCQUHITQORAKU-UHFFFAOYSA-N
XLogP2.42
TPSA105.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ML324
CID 44143209
1-Hydroxy-N-[2-(5-hydroxy-1H-indol-3-YL)ethyl]naphthalene-2-carboxamide
CID 73438566
N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
CID 9914964
N-[(2R)-1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-hydroxyquinoline-2-carboxamide
CID 15104612
N-[(8-hydroxyquinolin-5-yl)methyl]-4-methylbenzamide
CID 45112798
Methanesulfonic acid (R)-3-{2-[(R)-2-(3-benzoylamino-phenyl)-2-hydroxy-ethylamino]-propyl}-1H-indol-7-yl ester
CID 44392490
[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-(phenylcarbamoyl)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate
CID 76315639
4-[[benzyl(methyl)amino]methyl]-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]benzamide
CID 57405785
Hydroxyqunoline analog 3
CID 49853311
2-(3-benzoylphenyl)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]propanamide
CID 118723545
N-[1-(dipentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-8-hydroxy-4-oxo-1H-quinoline-2-carboxamide
CID 23129928
2-hydroxy-4-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]benzamide
CID 176112405

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide (CID 138977166) is 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide is CNC(=O)c1ccc2c(c1)C=CN(S(=O)(=O)N(C)C)C2c1c[nH]c2c(O)cccc12.
What is the InChIKey of 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide?
The InChIKey is BDCQUHITQORAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-22-21(27)14-7-8-15-13(11-14)9-10-25(30(28,29)24(2)3)20(15)17-12-23-19-16(17)5-4-6-18(19)26/h4-12,20,23,26H,1-3H3,(H,22,27).
What are the key properties of 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide?
2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylsulfamoyl)-1-(7-hydroxy-1H-indol-3-yl)-N-methyl-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 138977166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).