N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide

C23H26BrN5O5 — CID 135650423

IUPACN-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN(C)C)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C23H26BrN5O5/c1-14(15-6-9-19(32-4)20(10-15)33-5)27-34-12-21(30)25-26-22-17-11-16(24)7-8-18(17)29(23(22)31)13-28(2)3/h6-11,31H,12-13H2,1-5H3/b26-25+,27-14-
InChIKeyJEAWSQWATXUOAF-QCEKJHKTSA-N
MW532.40 g/mol
LogP4.70
Rot. Bonds9

About N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide

N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide (PubChem CID 135650423) has the molecular formula C23H26BrN5O5 and a molecular weight of 532.40 g/mol. Its IUPAC name is N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
PubChem CID135650423
Molecular FormulaC23H26BrN5O5
Molecular Weight532.40 g/mol
Exact Mass531.11
IUPAC NameN-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN(C)C)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C23H26BrN5O5/c1-14(15-6-9-19(32-4)20(10-15)33-5)27-34-12-21(30)25-26-22-17-11-16(24)7-8-18(17)29(23(22)31)13-28(2)3/h6-11,31H,12-13H2,1-5H3/b26-25+,27-14-
InChIKeyJEAWSQWATXUOAF-QCEKJHKTSA-N
XLogP4.70
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The IUPAC name of N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide (CID 135650423) is N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide.
What is the SMILES notation for N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The canonical SMILES for N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide is COc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN(C)C)c3ccc(Br)cc23)cc1OC.
What is the InChIKey of N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The InChIKey is JEAWSQWATXUOAF-QCEKJHKTSA-N. The full InChI is InChI=1S/C23H26BrN5O5/c1-14(15-6-9-19(32-4)20(10-15)33-5)27-34-12-21(30)25-26-22-17-11-16(24)7-8-18(17)29(23(22)31)13-28(2)3/h6-11,31H,12-13H2,1-5H3/b26-25+,27-14-.
What are the key properties of N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide has a molecular weight of 532.40 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 135650423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).