ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate

C19H17N5O5 — CID 136676044

IUPACethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=O)c2ccc(/C=N\O)nc2)c2ccccc21
InChIInChI=1S/C19H17N5O5/c1-2-29-16(25)11-24-15-6-4-3-5-14(15)17(19(24)27)22-23-18(26)12-7-8-13(10-21-28)20-9-12/h3-10,27-28H,2,11H2,1H3/b21-10-,23-22+
InChIKeyFBUDJBILILWQDL-METTXCLHSA-N
MW395.38 g/mol
LogP3.04
Rot. Bonds6

About ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate

ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate (PubChem CID 136676044) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate
PubChem CID136676044
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Nameethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=O)c2ccc(/C=N\O)nc2)c2ccccc21
InChIInChI=1S/C19H17N5O5/c1-2-29-16(25)11-24-15-6-4-3-5-14(15)17(19(24)27)22-23-18(26)12-7-8-13(10-21-28)20-9-12/h3-10,27-28H,2,11H2,1H3/b21-10-,23-22+
InChIKeyFBUDJBILILWQDL-METTXCLHSA-N
XLogP3.04
TPSA138.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-ethyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide
CID 135441894
N-(1-benzyl-2-hydroxyindol-3-yl)imino-6-(hydroxyiminomethyl)pyridine-3-carboxamide
CID 135547717
ethyl 2-[2-hydroxy-3-(pyridine-3-carbonyldiazenyl)indol-1-yl]acetate
CID 1365617
ethyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135784384
ethyl 2-[2-hydroxy-3-[(3-hydroxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135673822
ethyl 2-[2-hydroxy-3-(pyridine-2-carbonyldiazenyl)indol-1-yl]acetate
CID 1365560
ethyl 2-[3-(furan-2-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate
CID 135784615
methyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 1270570
4-ethoxy-N-(1-ethyl-2-hydroxyindol-3-yl)iminobenzamide
CID 135577272
ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
CID 135731078
ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 135957357
ethyl 2-[2-hydroxy-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]diazenyl]indol-1-yl]acetate
CID 3661340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate (CID 136676044) is ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate is CCOC(=O)Cn1c(O)c(/N=N/C(=O)c2ccc(/C=N\O)nc2)c2ccccc21.
What is the InChIKey of ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate?
The InChIKey is FBUDJBILILWQDL-METTXCLHSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-2-29-16(25)11-24-15-6-4-3-5-14(15)17(19(24)27)22-23-18(26)12-7-8-13(10-21-28)20-9-12/h3-10,27-28H,2,11H2,1H3/b21-10-,23-22+.
What are the key properties of ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate?
ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate has a molecular weight of 395.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-hydroxy-3-[[6-[(Z)-hydroxyiminomethyl]pyridine-3-carbonyl]diazenyl]indol-1-yl]acetate is sourced from PubChem (CID 136676044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).