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

C19H17BrN4O5 — CID 135497931

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide
SMILESCOc1ccc(/C=N/OCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C19H17BrN4O5/c1-27-15-6-3-11(7-16(15)28-2)9-21-29-10-17(25)23-24-18-13-8-12(20)4-5-14(13)22-19(18)26/h3-9,22,26H,10H2,1-2H3/b21-9+,24-23+
InChIKeyKSCASRZMJZPAON-LITCAXAISA-N
MW461.27 g/mol
LogP4.31
Rot. Bonds7

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

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide (PubChem CID 135497931) has the molecular formula C19H17BrN4O5 and a molecular weight of 461.27 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide
PubChem CID135497931
Molecular FormulaC19H17BrN4O5
Molecular Weight461.27 g/mol
Exact Mass460.04
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide
SMILESCOc1ccc(/C=N/OCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C19H17BrN4O5/c1-27-15-6-3-11(7-16(15)28-2)9-21-29-10-17(25)23-24-18-13-8-12(20)4-5-14(13)22-19(18)26/h3-9,22,26H,10H2,1-2H3/b21-9+,24-23+
InChIKeyKSCASRZMJZPAON-LITCAXAISA-N
XLogP4.31
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide (CID 135497931) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide is COc1ccc(/C=N/OCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1OC.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide?
The InChIKey is KSCASRZMJZPAON-LITCAXAISA-N. The full InChI is InChI=1S/C19H17BrN4O5/c1-27-15-6-3-11(7-16(15)28-2)9-21-29-10-17(25)23-24-18-13-8-12(20)4-5-14(13)22-19(18)26/h3-9,22,26H,10H2,1-2H3/b21-9+,24-23+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide has a molecular weight of 461.27 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxyacetamide is sourced from PubChem (CID 135497931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).