methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate

C19H18FN3O5S — CID 166227197

IUPACmethyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate
SMILESCNC(=O)c1cc2cc(NS(=O)(=O)c3cc(C(=O)OC)c(F)cc3C)ccc2[nH]1
InChIInChI=1S/C19H18FN3O5S/c1-10-6-14(20)13(19(25)28-3)9-17(10)29(26,27)23-12-4-5-15-11(7-12)8-16(22-15)18(24)21-2/h4-9,22-23H,1-3H3,(H,21,24)
InChIKeyITTYGDSQTUOUFL-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.56
Rot. Bonds5

About methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate

methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate (PubChem CID 166227197) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate
PubChem CID166227197
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Namemethyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate
SMILESCNC(=O)c1cc2cc(NS(=O)(=O)c3cc(C(=O)OC)c(F)cc3C)ccc2[nH]1
InChIInChI=1S/C19H18FN3O5S/c1-10-6-14(20)13(19(25)28-3)9-17(10)29(26,27)23-12-4-5-15-11(7-12)8-16(22-15)18(24)21-2/h4-9,22-23H,1-3H3,(H,21,24)
InChIKeyITTYGDSQTUOUFL-UHFFFAOYSA-N
XLogP2.56
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-2-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate
CID 166221418
5-[(5-bromo-2-methylphenyl)sulfonylamino]-N-methyl-1H-indole-2-carboxamide
CID 166221467
5-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-N-methyl-1H-indole-2-carboxamide
CID 166221438
N-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1H-indole-2-carboxamide
CID 166221435
5-[(2-cyano-3-methylphenyl)sulfonylamino]-N-methyl-1H-indole-2-carboxamide
CID 166221463
5-[[2-[butyl(methyl)carbamoyl]phenyl]sulfonylamino]-N-methyl-1H-indole-2-carboxamide
CID 167957313
N-methyl-5-methylsulfonyl-1H-indole-2-carboxamide
CID 175836307
5-(benzenesulfonamido)-N-(2-methoxyethyl)-1H-indole-2-carboxamide
CID 42808947
methyl 2-[(3,4-difluorophenyl)sulfamoyl]benzoate
CID 8500923
methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
CID 8519727
5-amino-N-methyl-1H-indole-2-carboxamide
CID 63117746
methyl 5-[(2,4-difluorophenyl)sulfonylamino]-2,4-difluorobenzoate
CID 31808073

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate (CID 166227197) is methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate is CNC(=O)c1cc2cc(NS(=O)(=O)c3cc(C(=O)OC)c(F)cc3C)ccc2[nH]1.
What is the InChIKey of methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate?
The InChIKey is ITTYGDSQTUOUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c1-10-6-14(20)13(19(25)28-3)9-17(10)29(26,27)23-12-4-5-15-11(7-12)8-16(22-15)18(24)21-2/h4-9,22-23H,1-3H3,(H,21,24).
What are the key properties of methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate?
methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate has a molecular weight of 419.43 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-methyl-5-[[2-(methylcarbamoyl)-1H-indol-5-yl]sulfamoyl]benzoate is sourced from PubChem (CID 166227197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).