(Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide

C18H11BrClN3O4 — CID 135426685

IUPAC(Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESO=C(/C=C(\O)c1ccc(Cl)cc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H11BrClN3O4/c19-10-3-6-13-12(7-10)16(18(27)21-13)22-23-17(26)15(25)8-14(24)9-1-4-11(20)5-2-9/h1-8,21,24,27H/b14-8-,23-22+
InChIKeyBUCFALJOQKQOFN-BYDYWQTQSA-N
MW448.66 g/mol
LogP5.07
Rot. Bonds4

About (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide

(Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide (PubChem CID 135426685) has the molecular formula C18H11BrClN3O4 and a molecular weight of 448.66 g/mol. Its IUPAC name is (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide.

Molecular Properties

Compound Name(Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
PubChem CID135426685
Molecular FormulaC18H11BrClN3O4
Molecular Weight448.66 g/mol
Exact Mass446.96
IUPAC Name(Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESO=C(/C=C(\O)c1ccc(Cl)cc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H11BrClN3O4/c19-10-3-6-13-12(7-10)16(18(27)21-13)22-23-17(26)15(25)8-14(24)9-1-4-11(20)5-2-9/h1-8,21,24,27H/b14-8-,23-22+
InChIKeyBUCFALJOQKQOFN-BYDYWQTQSA-N
XLogP5.07
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.66
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The IUPAC name of (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide (CID 135426685) is (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide.
What is the SMILES notation for (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The canonical SMILES for (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide is O=C(/C=C(\O)c1ccc(Cl)cc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12.
What is the InChIKey of (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
The InChIKey is BUCFALJOQKQOFN-BYDYWQTQSA-N. The full InChI is InChI=1S/C18H11BrClN3O4/c19-10-3-6-13-12(7-10)16(18(27)21-13)22-23-17(26)15(25)8-14(24)9-1-4-11(20)5-2-9/h1-8,21,24,27H/b14-8-,23-22+.
What are the key properties of (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide?
(Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide has a molecular weight of 448.66 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide is sourced from PubChem (CID 135426685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).