N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide

C23H24BrN5O3 — CID 135748970

IUPACN-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide
SMILESC/C(=N/OCC(=O)/N=N/c1c(O)n(CN2CCCC2)c2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C23H24BrN5O3/c1-16(17-7-3-2-4-8-17)27-32-14-21(30)25-26-22-19-13-18(24)9-10-20(19)29(23(22)31)15-28-11-5-6-12-28/h2-4,7-10,13,31H,5-6,11-12,14-15H2,1H3/b26-25+,27-16-
InChIKeyCFFGPNMFWWEACP-MEBIDIEESA-N
MW498.38 g/mol
LogP5.21
Rot. Bonds7

About N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide

N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide (PubChem CID 135748970) has the molecular formula C23H24BrN5O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide
PubChem CID135748970
Molecular FormulaC23H24BrN5O3
Molecular Weight498.38 g/mol
Exact Mass497.11
IUPAC NameN-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide
SMILESC/C(=N/OCC(=O)/N=N/c1c(O)n(CN2CCCC2)c2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C23H24BrN5O3/c1-16(17-7-3-2-4-8-17)27-32-14-21(30)25-26-22-19-13-18(24)9-10-20(19)29(23(22)31)15-28-11-5-6-12-28/h2-4,7-10,13,31H,5-6,11-12,14-15H2,1H3/b26-25+,27-16-
InChIKeyCFFGPNMFWWEACP-MEBIDIEESA-N
XLogP5.21
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 55.21
H-Bond Donors ≤ 51
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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Related Compounds

N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 135576599
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide
CID 136780703
N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 136803608
N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 5165412
N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
CID 135458297
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
CID 4872120
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
CID 135526911
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
CID 135965740
2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
CID 135543875
N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide
CID 3617745
N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide
CID 135402711
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide
CID 1366014

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide?
The IUPAC name of N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide (CID 135748970) is N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide.
What is the SMILES notation for N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide?
The canonical SMILES for N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide is C/C(=N/OCC(=O)/N=N/c1c(O)n(CN2CCCC2)c2ccc(Br)cc12)c1ccccc1.
What is the InChIKey of N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide?
The InChIKey is CFFGPNMFWWEACP-MEBIDIEESA-N. The full InChI is InChI=1S/C23H24BrN5O3/c1-16(17-7-3-2-4-8-17)27-32-14-21(30)25-26-22-19-13-18(24)9-10-20(19)29(23(22)31)15-28-11-5-6-12-28/h2-4,7-10,13,31H,5-6,11-12,14-15H2,1H3/b26-25+,27-16-.
What are the key properties of N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide?
N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide has a molecular weight of 498.38 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide is sourced from PubChem (CID 135748970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).