N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide

C18H12BrN3O4 — CID 1269447

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide
SMILESO=C(C=C(O)c1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H12BrN3O4/c19-11-6-7-13-12(8-11)16(18(26)20-13)21-22-17(25)15(24)9-14(23)10-4-2-1-3-5-10/h1-9,20,23,26H/b14-9?,22-21+
InChIKeyZNPQOGOFQIPLFU-UEYMHIKASA-N
MW414.22 g/mol
LogP4.41
Rot. Bonds4

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide (PubChem CID 1269447) has the molecular formula C18H12BrN3O4 and a molecular weight of 414.22 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide
PubChem CID1269447
Molecular FormulaC18H12BrN3O4
Molecular Weight414.22 g/mol
Exact Mass413.00
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide
SMILESO=C(C=C(O)c1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C18H12BrN3O4/c19-11-6-7-13-12(8-11)16(18(26)20-13)21-22-17(25)15(24)9-14(23)10-4-2-1-3-5-10/h1-9,20,23,26H/b14-9?,22-21+
InChIKeyZNPQOGOFQIPLFU-UEYMHIKASA-N
XLogP4.41
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 54.41
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'}

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Related Compounds

3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-hydroxybenzamide
CID 1381490
N-[3-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3369228
N,N'-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4014458
4-amino-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1368694
3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 749764
(2R)-2-benzylsulfanyl-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]propanamide
CID 137077951
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]hexanamide
CID 4955559
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5090132
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-ethylquinoline-4-carboxamide
CID 1373160
2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 137226370
(3R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,1-dioxothiolane-3-carboxamide
CID 135817760

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide (CID 1269447) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide is O=C(C=C(O)c1ccccc1)C(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The InChIKey is ZNPQOGOFQIPLFU-UEYMHIKASA-N. The full InChI is InChI=1S/C18H12BrN3O4/c19-11-6-7-13-12(8-11)16(18(26)20-13)21-22-17(25)15(24)9-14(23)10-4-2-1-3-5-10/h1-9,20,23,26H/b14-9?,22-21+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide has a molecular weight of 414.22 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-hydroxy-2-oxo-4-phenylbut-3-enamide is sourced from PubChem (CID 1269447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).