1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea

C24H22BrN5O4S — CID 155532466

IUPAC1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESCCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Br)ccc21
InChIInChI=1S/C24H22BrN5O4S/c1-2-13-30-21-12-3-15(25)14-20(21)22(23(30)31)27-16-4-6-17(7-5-16)28-24(32)29-18-8-10-19(11-9-18)35(26,33)34/h3-12,14H,2,13H2,1H3,(H2,26,33,34)(H2,28,29,32)/b27-22-
InChIKeyWPYQTTYRYHYAEH-QYQHSDTDSA-N
MW556.44 g/mol
LogP4.62
Rot. Bonds6

About 1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea

1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155532466) has the molecular formula C24H22BrN5O4S and a molecular weight of 556.44 g/mol. Its IUPAC name is 1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
PubChem CID155532466
Molecular FormulaC24H22BrN5O4S
Molecular Weight556.44 g/mol
Exact Mass555.06
IUPAC Name1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea
SMILESCCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Br)ccc21
InChIInChI=1S/C24H22BrN5O4S/c1-2-13-30-21-12-3-15(25)14-20(21)22(23(30)31)27-16-4-6-17(7-5-16)28-24(32)29-18-8-10-19(11-9-18)35(26,33)34/h3-12,14H,2,13H2,1H3,(H2,26,33,34)(H2,28,29,32)/b27-22-
InChIKeyWPYQTTYRYHYAEH-QYQHSDTDSA-N
XLogP4.62
TPSA133.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 54.62
H-Bond Donors ≤ 53
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-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 155532466) is 1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is CCCN1C(=O)/C(=N\c2ccc(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)c2cc(Br)ccc21.
What is the InChIKey of 1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is WPYQTTYRYHYAEH-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H22BrN5O4S/c1-2-13-30-21-12-3-15(25)14-20(21)22(23(30)31)27-16-4-6-17(7-5-16)28-24(32)29-18-8-10-19(11-9-18)35(26,33)34/h3-12,14H,2,13H2,1H3,(H2,26,33,34)(H2,28,29,32)/b27-22-.
What are the key properties of 1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 556.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-bromo-2-oxo-1-propylindol-3-ylidene)amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155532466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).