N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide

C26H30BrN5O5 — CID 135458297

IUPACN-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN3CCCCC3)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C26H30BrN5O5/c1-17(18-7-10-22(35-2)23(13-18)36-3)30-37-15-24(33)28-29-25-20-14-19(27)8-9-21(20)32(26(25)34)16-31-11-5-4-6-12-31/h7-10,13-14,34H,4-6,11-12,15-16H2,1-3H3/b29-28+,30-17-
InChIKeyZNLPXWGKUYZPNJ-STMMHJPJSA-N
MW572.46 g/mol
LogP5.62
Rot. Bonds9

About N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide

N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide (PubChem CID 135458297) has the molecular formula C26H30BrN5O5 and a molecular weight of 572.46 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
PubChem CID135458297
Molecular FormulaC26H30BrN5O5
Molecular Weight572.46 g/mol
Exact Mass571.14
IUPAC NameN-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN3CCCCC3)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C26H30BrN5O5/c1-17(18-7-10-22(35-2)23(13-18)36-3)30-37-15-24(33)28-29-25-20-14-19(27)8-9-21(20)32(26(25)34)16-31-11-5-4-6-12-31/h7-10,13-14,34H,4-6,11-12,15-16H2,1-3H3/b29-28+,30-17-
InChIKeyZNLPXWGKUYZPNJ-STMMHJPJSA-N
XLogP5.62
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.46
LogP ≤ 55.62
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-[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-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 135576599
2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
CID 135543875
N-[5-bromo-2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-phenylethylideneamino]oxyacetamide
CID 135748970
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
CID 4872120
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)-(4-methoxyphenyl)methylideneamino]oxyacetamide
CID 135402711
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
CID 135965740
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyacetamide
CID 135526911
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-4-(dimethylamino)benzamide
CID 3829468

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The IUPAC name of N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide (CID 135458297) is N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide.
What is the SMILES notation for N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The canonical SMILES for N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide is COc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN3CCCCC3)c3ccc(Br)cc23)cc1OC.
What is the InChIKey of N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The InChIKey is ZNLPXWGKUYZPNJ-STMMHJPJSA-N. The full InChI is InChI=1S/C26H30BrN5O5/c1-17(18-7-10-22(35-2)23(13-18)36-3)30-37-15-24(33)28-29-25-20-14-19(27)8-9-21(20)32(26(25)34)16-31-11-5-4-6-12-31/h7-10,13-14,34H,4-6,11-12,15-16H2,1-3H3/b29-28+,30-17-.
What are the key properties of N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
N-[5-bromo-2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide has a molecular weight of 572.46 g/mol, XLogP of 5.62, 9 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-(piperidin-1-ylmethyl)indol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 135458297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).