1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea

C23H21N5O3S — CID 45029371

IUPAC1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea
SMILESCc1ccc(/C=N/NC(=O)Nc2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C23H21N5O3S/c1-15-7-9-16(10-8-15)14-25-28-23(29)27-22-21(17-5-3-2-4-6-17)19-13-18(32(24,30)31)11-12-20(19)26-22/h2-14,26H,1H3,(H2,24,30,31)(H2,27,28,29)/b25-14+
InChIKeyWKCAUERWJKXNKG-AFUMVMLFSA-N
MW447.52 g/mol
LogP3.95
Rot. Bonds5

About 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea

1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea (PubChem CID 45029371) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea.

Molecular Properties

Compound Name1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea
PubChem CID45029371
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea
SMILESCc1ccc(/C=N/NC(=O)Nc2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2)cc1
InChIInChI=1S/C23H21N5O3S/c1-15-7-9-16(10-8-15)14-25-28-23(29)27-22-21(17-5-3-2-4-6-17)19-13-18(32(24,30)31)11-12-20(19)26-22/h2-14,26H,1H3,(H2,24,30,31)(H2,27,28,29)/b25-14+
InChIKeyWKCAUERWJKXNKG-AFUMVMLFSA-N
XLogP3.95
TPSA129.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea?
The IUPAC name of 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea (CID 45029371) is 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea.
What is the SMILES notation for 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea?
The canonical SMILES for 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea is Cc1ccc(/C=N/NC(=O)Nc2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2)cc1.
What is the InChIKey of 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea?
The InChIKey is WKCAUERWJKXNKG-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-15-7-9-16(10-8-15)14-25-28-23(29)27-22-21(17-5-3-2-4-6-17)19-13-18(32(24,30)31)11-12-20(19)26-22/h2-14,26H,1H3,(H2,24,30,31)(H2,27,28,29)/b25-14+.
What are the key properties of 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea?
1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea has a molecular weight of 447.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-methylphenyl)methylideneamino]-3-(3-phenyl-5-sulfamoyl-1H-indol-2-yl)urea is sourced from PubChem (CID 45029371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).