N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide

C25H29BrN6O4 — CID 4872120

IUPACN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(C(C)=NOCC(=O)/N=N/c2c(O)n(CN3CCN(C)CC3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C25H29BrN6O4/c1-17(18-4-7-20(35-3)8-5-18)29-36-15-23(33)27-28-24-21-14-19(26)6-9-22(21)32(25(24)34)16-31-12-10-30(2)11-13-31/h4-9,14,34H,10-13,15-16H2,1-3H3/b28-27+,29-17?
InChIKeyYZLSRUKFQNTKEA-DPWAISGMSA-N
MW557.45 g/mol
LogP4.37
Rot. Bonds8

About N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide

N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide (PubChem CID 4872120) has the molecular formula C25H29BrN6O4 and a molecular weight of 557.45 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
PubChem CID4872120
Molecular FormulaC25H29BrN6O4
Molecular Weight557.45 g/mol
Exact Mass556.14
IUPAC NameN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(C(C)=NOCC(=O)/N=N/c2c(O)n(CN3CCN(C)CC3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C25H29BrN6O4/c1-17(18-4-7-20(35-3)8-5-18)29-36-15-23(33)27-28-24-21-14-19(26)6-9-22(21)32(25(24)34)16-31-12-10-30(2)11-13-31/h4-9,14,34H,10-13,15-16H2,1-3H3/b28-27+,29-17?
InChIKeyYZLSRUKFQNTKEA-DPWAISGMSA-N
XLogP4.37
TPSA104.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 54.37
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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Related Compounds

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-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 135576599
N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide
CID 135748970
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-[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
N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide
CID 135402711
N-[5-bromo-1-[(dimethylamino)methyl]-2-hydroxyindol-3-yl]imino-2-[1-(4-bromophenyl)ethylideneamino]oxyacetamide
CID 3617745
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide
CID 1366014
2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
CID 135543875

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide?
The IUPAC name of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide (CID 4872120) is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide.
What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide?
The canonical SMILES for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide is COc1ccc(C(C)=NOCC(=O)/N=N/c2c(O)n(CN3CCN(C)CC3)c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide?
The InChIKey is YZLSRUKFQNTKEA-DPWAISGMSA-N. The full InChI is InChI=1S/C25H29BrN6O4/c1-17(18-4-7-20(35-3)8-5-18)29-36-15-23(33)27-28-24-21-14-19(26)6-9-22(21)32(25(24)34)16-31-12-10-30(2)11-13-31/h4-9,14,34H,10-13,15-16H2,1-3H3/b28-27+,29-17?.
What are the key properties of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide?
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide has a molecular weight of 557.45 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 4872120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).