N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide

C18H15BrN4O4 — CID 3697562

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide
SMILESCOc1ccc(C=NOCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C18H15BrN4O4/c1-26-13-5-2-11(3-6-13)9-20-27-10-16(24)22-23-17-14-8-12(19)4-7-15(14)21-18(17)25/h2-9,21,25H,10H2,1H3/b20-9?,23-22+
InChIKeyYOVCULQJHPWAHG-OKPRZCLNSA-N
MW431.25 g/mol
LogP4.31
Rot. Bonds6

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide (PubChem CID 3697562) has the molecular formula C18H15BrN4O4 and a molecular weight of 431.25 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide
PubChem CID3697562
Molecular FormulaC18H15BrN4O4
Molecular Weight431.25 g/mol
Exact Mass430.03
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide
SMILESCOc1ccc(C=NOCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C18H15BrN4O4/c1-26-13-5-2-11(3-6-13)9-20-27-10-16(24)22-23-17-14-8-12(19)4-7-15(14)21-18(17)25/h2-9,21,25H,10H2,1H3/b20-9?,23-22+
InChIKeyYOVCULQJHPWAHG-OKPRZCLNSA-N
XLogP4.31
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide (CID 3697562) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide is COc1ccc(C=NOCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide?
The InChIKey is YOVCULQJHPWAHG-OKPRZCLNSA-N. The full InChI is InChI=1S/C18H15BrN4O4/c1-26-13-5-2-11(3-6-13)9-20-27-10-16(24)22-23-17-14-8-12(19)4-7-15(14)21-18(17)25/h2-9,21,25H,10H2,1H3/b20-9?,23-22+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide has a molecular weight of 431.25 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-methoxyphenyl)methylideneamino]oxyacetamide is sourced from PubChem (CID 3697562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).