propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate

C20H19N3O4S — CID 166148415

IUPACpropan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)OC(C)C)c2)c2[nH]cc(C#N)c12
InChIInChI=1S/C20H19N3O4S/c1-12(2)27-20(24)14-5-4-6-16(9-14)28(25,26)23-17-8-7-13(3)18-15(10-21)11-22-19(17)18/h4-9,11-12,22-23H,1-3H3
InChIKeyIPVCOHMRDLGVDY-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.71
Rot. Bonds5

About propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate

propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate (PubChem CID 166148415) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
PubChem CID166148415
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Namepropan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)OC(C)C)c2)c2[nH]cc(C#N)c12
InChIInChI=1S/C20H19N3O4S/c1-12(2)27-20(24)14-5-4-6-16(9-14)28(25,26)23-17-8-7-13(3)18-15(10-21)11-22-19(17)18/h4-9,11-12,22-23H,1-3H3
InChIKeyIPVCOHMRDLGVDY-UHFFFAOYSA-N
XLogP3.71
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate
CID 155116653
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide
CID 147300883
1-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamic acid
CID 170332020
3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]benzamide
CID 166430282
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-morpholin-4-ylbenzenesulfonamide
CID 177228503
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-phenoxybenzenesulfonamide
CID 155116684
propan-2-yl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 35468470
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-fluoro-2-hydroxyethyl)pyrazole-4-sulfonamide
CID 155708776
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-[(2R)-1-fluoropropan-2-yl]pyrazole-4-sulfonamide
CID 155193431
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-[(Z)-1,2-diaminoethenyl]benzenesulfonamide
CID 174263047
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-methyl-1,2-thiazole-5-sulfonamide
CID 171055436
3-cyano-N-(4-methoxy-3-methyl-1H-indol-7-yl)benzenesulfonamide
CID 170407735

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate?
The IUPAC name of propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate (CID 166148415) is propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate.
What is the SMILES notation for propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate?
The canonical SMILES for propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)OC(C)C)c2)c2[nH]cc(C#N)c12.
What is the InChIKey of propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate?
The InChIKey is IPVCOHMRDLGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12(2)27-20(24)14-5-4-6-16(9-14)28(25,26)23-17-8-7-13(3)18-15(10-21)11-22-19(17)18/h4-9,11-12,22-23H,1-3H3.
What are the key properties of propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate?
propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate has a molecular weight of 397.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoate is sourced from PubChem (CID 166148415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).