3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid

C25H22N4O4 — CID 135929187

IUPAC3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid
SMILESC/C(=N\NC(=O)Nc1cccc(C(=O)O)c1)c1c(O)n(-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H22N4O4/c1-15-10-12-19(13-11-15)29-21-9-4-3-8-20(21)22(23(29)30)16(2)27-28-25(33)26-18-7-5-6-17(14-18)24(31)32/h3-14,30H,1-2H3,(H,31,32)(H2,26,28,33)/b27-16+
InChIKeyZDUPBJOBNUHOOD-JVWAILMASA-N
MW442.48 g/mol
LogP4.89
Rot. Bonds5

About 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid

3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid (PubChem CID 135929187) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid
PubChem CID135929187
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid
SMILESC/C(=N\NC(=O)Nc1cccc(C(=O)O)c1)c1c(O)n(-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H22N4O4/c1-15-10-12-19(13-11-15)29-21-9-4-3-8-20(21)22(23(29)30)16(2)27-28-25(33)26-18-7-5-6-17(14-18)24(31)32/h3-14,30H,1-2H3,(H,31,32)(H2,26,28,33)/b27-16+
InChIKeyZDUPBJOBNUHOOD-JVWAILMASA-N
XLogP4.89
TPSA115.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[2-hydroxy-3-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]indol-1-yl]benzoic acid
CID 135796826
1-phenyl-3-[(Z)-1-phenylethylideneamino]urea
CID 5407235
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250
1-phenyl-3-[(E)-1-(4-phenylphenyl)ethylideneamino]urea
CID 5375904
3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874416
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
3-[[2-(4-methylphenyl)benzoyl]amino]benzoic acid;hydrochloride
CID 70145450
3-hydroxybenzoic acid;N-[(E)-1-(4-methylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 139196017
3-[(2,4-dimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108870540
3-[(4-carboxybenzoyl)carbamoylamino]benzoic acid
CID 139741227
1-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3-phenylurea
CID 9241529
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-phenylurea
CID 135643114

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid?
The IUPAC name of 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid (CID 135929187) is 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid is C/C(=N\NC(=O)Nc1cccc(C(=O)O)c1)c1c(O)n(-c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid?
The InChIKey is ZDUPBJOBNUHOOD-JVWAILMASA-N. The full InChI is InChI=1S/C25H22N4O4/c1-15-10-12-19(13-11-15)29-21-9-4-3-8-20(21)22(23(29)30)16(2)27-28-25(33)26-18-7-5-6-17(14-18)24(31)32/h3-14,30H,1-2H3,(H,31,32)(H2,26,28,33)/b27-16+.
What are the key properties of 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid?
3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid has a molecular weight of 442.48 g/mol, XLogP of 4.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-1-[2-hydroxy-1-(4-methylphenyl)indol-3-yl]ethylideneamino]carbamoylamino]benzoic acid is sourced from PubChem (CID 135929187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).