2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide

C25H29N5O5 — CID 135543875

IUPAC2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
SMILESCOc1ccc(/C(C)=N/OCC(=O)/N=N/c2c(O)n(CN3CCCC3)c3ccccc23)cc1OC
InChIInChI=1S/C25H29N5O5/c1-17(18-10-11-21(33-2)22(14-18)34-3)28-35-15-23(31)26-27-24-19-8-4-5-9-20(19)30(25(24)32)16-29-12-6-7-13-29/h4-5,8-11,14,32H,6-7,12-13,15-16H2,1-3H3/b27-26+,28-17+
InChIKeyUKKUUZLSHUTFHF-APQHPVSRSA-N
MW479.54 g/mol
LogP4.47
Rot. Bonds9

About 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide

2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide (PubChem CID 135543875) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide.

Molecular Properties

Compound Name2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
PubChem CID135543875
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide
SMILESCOc1ccc(/C(C)=N/OCC(=O)/N=N/c2c(O)n(CN3CCCC3)c3ccccc23)cc1OC
InChIInChI=1S/C25H29N5O5/c1-17(18-10-11-21(33-2)22(14-18)34-3)28-35-15-23(31)26-27-24-19-8-4-5-9-20(19)30(25(24)32)16-29-12-6-7-13-29/h4-5,8-11,14,32H,6-7,12-13,15-16H2,1-3H3/b27-26+,28-17+
InChIKeyUKKUUZLSHUTFHF-APQHPVSRSA-N
XLogP4.47
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.47
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)-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-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-[(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-(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-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 135576599
2-(4-acetamidophenoxy)-N-[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminoacetamide
CID 135537774
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-[(Z)-1-(4-bromophenyl)ethylideneamino]oxyacetamide
CID 136780703
[2-hydroxy-1-(piperidin-1-ylmethyl)indol-3-yl]iminourea
CID 4158642
N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 3624940
N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]imino-3,4-dimethoxybenzamide
CID 135710555

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide?
The IUPAC name of 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide (CID 135543875) is 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide.
What is the SMILES notation for 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide?
The canonical SMILES for 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide is COc1ccc(/C(C)=N/OCC(=O)/N=N/c2c(O)n(CN3CCCC3)c3ccccc23)cc1OC.
What is the InChIKey of 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide?
The InChIKey is UKKUUZLSHUTFHF-APQHPVSRSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-17(18-10-11-21(33-2)22(14-18)34-3)28-35-15-23(31)26-27-24-19-8-4-5-9-20(19)30(25(24)32)16-29-12-6-7-13-29/h4-5,8-11,14,32H,6-7,12-13,15-16H2,1-3H3/b27-26+,28-17+.
What are the key properties of 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide?
2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide has a molecular weight of 479.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]oxy-N-[2-hydroxy-1-(pyrrolidin-1-ylmethyl)indol-3-yl]iminoacetamide is sourced from PubChem (CID 135543875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).