1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea

C22H19N5O4S — CID 137226385

IUPAC1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESCc1ccc2c(c1)/C(=N/c1ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIInChI=1S/C22H19N5O4S/c1-13-2-11-19-18(12-13)20(21(28)27-19)24-14-3-5-15(6-4-14)25-22(29)26-16-7-9-17(10-8-16)32(23,30)31/h2-12H,1H3,(H2,23,30,31)(H,24,27,28)(H2,25,26,29)
InChIKeyUQUWAROTJVYLFL-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.36
Rot. Bonds4

About 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea

1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 137226385) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID137226385
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESCc1ccc2c(c1)/C(=N/c1ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2
InChIInChI=1S/C22H19N5O4S/c1-13-2-11-19-18(12-13)20(21(28)27-19)24-14-3-5-15(6-4-14)25-22(29)26-16-7-9-17(10-8-16)32(23,30)31/h2-12H,1H3,(H2,23,30,31)(H,24,27,28)(H2,25,26,29)
InChIKeyUQUWAROTJVYLFL-UHFFFAOYSA-N
XLogP3.36
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 137226385) is 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is Cc1ccc2c(c1)/C(=N/c1ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc1)C(=O)N2.
What is the InChIKey of 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is UQUWAROTJVYLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-13-2-11-19-18(12-13)20(21(28)27-19)24-14-3-5-15(6-4-14)25-22(29)26-16-7-9-17(10-8-16)32(23,30)31/h2-12H,1H3,(H2,23,30,31)(H,24,27,28)(H2,25,26,29).
What are the key properties of 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 449.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 137226385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).