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

C27H32BrN5O5 — CID 136803608

IUPACN-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN3CCCCCC3)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C27H32BrN5O5/c1-18(19-8-11-23(36-2)24(14-19)37-3)31-38-16-25(34)29-30-26-21-15-20(28)9-10-22(21)33(27(26)35)17-32-12-6-4-5-7-13-32/h8-11,14-15,35H,4-7,12-13,16-17H2,1-3H3/b30-29+,31-18-
InChIKeyHFYCQDGTEAFUAM-JNTHRXRHSA-N
MW586.49 g/mol
LogP6.01
Rot. Bonds9

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

N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide (PubChem CID 136803608) has the molecular formula C27H32BrN5O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
PubChem CID136803608
Molecular FormulaC27H32BrN5O5
Molecular Weight586.49 g/mol
Exact Mass585.16
IUPAC NameN-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide
SMILESCOc1ccc(/C(C)=N\OCC(=O)/N=N/c2c(O)n(CN3CCCCCC3)c3ccc(Br)cc23)cc1OC
InChIInChI=1S/C27H32BrN5O5/c1-18(19-8-11-23(36-2)24(14-19)37-3)31-38-16-25(34)29-30-26-21-15-20(28)9-10-22(21)33(27(26)35)17-32-12-6-4-5-7-13-32/h8-11,14-15,35H,4-7,12-13,16-17H2,1-3H3/b30-29+,31-18-
InChIKeyHFYCQDGTEAFUAM-JNTHRXRHSA-N
XLogP6.01
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 56.01
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'}

Analyze N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-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-[(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-[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-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The IUPAC name of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide (CID 136803608) is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide.
What is the SMILES notation for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The canonical SMILES for N-[1-(azepan-1-ylmethyl)-5-bromo-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(CN3CCCCCC3)c3ccc(Br)cc23)cc1OC.
What is the InChIKey of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
The InChIKey is HFYCQDGTEAFUAM-JNTHRXRHSA-N. The full InChI is InChI=1S/C27H32BrN5O5/c1-18(19-8-11-23(36-2)24(14-19)37-3)31-38-16-25(34)29-30-26-21-15-20(28)9-10-22(21)33(27(26)35)17-32-12-6-4-5-7-13-32/h8-11,14-15,35H,4-7,12-13,16-17H2,1-3H3/b30-29+,31-18-.
What are the key properties of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide?
N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide has a molecular weight of 586.49 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 136803608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).