1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

C21H20N4O6S — CID 55614780

IUPAC1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCn1cc(C(=O)NNS(=O)(=O)c2ccc(N3CC(C(=O)O)CC3=O)cc2)c2ccccc21
InChIInChI=1S/C21H20N4O6S/c1-24-12-17(16-4-2-3-5-18(16)24)20(27)22-23-32(30,31)15-8-6-14(7-9-15)25-11-13(21(28)29)10-19(25)26/h2-9,12-13,23H,10-11H2,1H3,(H,22,27)(H,28,29)
InChIKeyAPCCXACXAAQXJM-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.24
Rot. Bonds6

About 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 55614780) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID55614780
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC Name1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCn1cc(C(=O)NNS(=O)(=O)c2ccc(N3CC(C(=O)O)CC3=O)cc2)c2ccccc21
InChIInChI=1S/C21H20N4O6S/c1-24-12-17(16-4-2-3-5-18(16)24)20(27)22-23-32(30,31)15-8-6-14(7-9-15)25-11-13(21(28)29)10-19(25)26/h2-9,12-13,23H,10-11H2,1H3,(H,22,27)(H,28,29)
InChIKeyAPCCXACXAAQXJM-UHFFFAOYSA-N
XLogP1.24
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylindole-3-carbohydrazide
CID 8823945
N-[2-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-1-methylindole-3-carboxamide
CID 39312085
N'-[1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]-1-methylindole-3-carbohydrazide
CID 55408620
N'-(4-chloro-3-nitrophenyl)sulfonyl-1-methylindole-3-carbohydrazide
CID 25359424
(3S)-1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323749
N-[2-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]-1-methylindole-3-carboxamide
CID 39349849
1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 136516882
1-[4-[methyl(phenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 54792451
(3S)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 28732907
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-[4-(azepan-1-ylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 42652125
1-[4-(methanesulfonamido)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690935

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 55614780) is 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is Cn1cc(C(=O)NNS(=O)(=O)c2ccc(N3CC(C(=O)O)CC3=O)cc2)c2ccccc21.
What is the InChIKey of 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is APCCXACXAAQXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-24-12-17(16-4-2-3-5-18(16)24)20(27)22-23-32(30,31)15-8-6-14(7-9-15)25-11-13(21(28)29)10-19(25)26/h2-9,12-13,23H,10-11H2,1H3,(H,22,27)(H,28,29).
What are the key properties of 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 456.48 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1-methylindole-3-carbonyl)amino]sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55614780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).