ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate

C20H24N4O5 — CID 135725774

IUPACethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=O)CN2CCCCCC2=O)c2ccccc21
InChIInChI=1S/C20H24N4O5/c1-2-29-18(27)13-24-15-9-6-5-8-14(15)19(20(24)28)22-21-16(25)12-23-11-7-3-4-10-17(23)26/h5-6,8-9,28H,2-4,7,10-13H2,1H3/b22-21+
InChIKeyMCWSEIPCEBXYMB-QURGRASLSA-N
MW400.44 g/mol
LogP2.92
Rot. Bonds6

About ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate

ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate (PubChem CID 135725774) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate
PubChem CID135725774
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nameethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate
SMILESCCOC(=O)Cn1c(O)c(/N=N/C(=O)CN2CCCCCC2=O)c2ccccc21
InChIInChI=1S/C20H24N4O5/c1-2-29-18(27)13-24-15-9-6-5-8-14(15)19(20(24)28)22-21-16(25)12-23-11-7-3-4-10-17(23)26/h5-6,8-9,28H,2-4,7,10-13H2,1H3/b22-21+
InChIKeyMCWSEIPCEBXYMB-QURGRASLSA-N
XLogP2.92
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-hydroxy-3-[(3-hydroxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135673822
ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 135957357
ethyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135784384
ethyl 2-[3-(furan-2-carbonyldiazenyl)-2-hydroxyindol-1-yl]acetate
CID 135784615
ethyl 2-[2-hydroxy-3-(pyridine-2-carbonyldiazenyl)indol-1-yl]acetate
CID 1365560
ethyl 2-[3-[(2,2-diphenylcyclopropanecarbonyl)diazenyl]-2-hydroxyindol-1-yl]acetate
CID 3317811
ethyl 2-[2-hydroxy-3-(pyridine-3-carbonyldiazenyl)indol-1-yl]acetate
CID 1365617
ethyl 2-[2-hydroxy-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]diazenyl]indol-1-yl]acetate
CID 3661340
ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
CID 135731078
ethyl 2-[3-[(2-fluorophenyl)carbamothioyldiazenyl]-2-hydroxyindol-1-yl]acetate
CID 135731034
N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]imino-2-(2-oxo-1-pyridinyl)acetamide
CID 135702543
methyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
CID 932258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate (CID 135725774) is ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate is CCOC(=O)Cn1c(O)c(/N=N/C(=O)CN2CCCCCC2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate?
The InChIKey is MCWSEIPCEBXYMB-QURGRASLSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-2-29-18(27)13-24-15-9-6-5-8-14(15)19(20(24)28)22-21-16(25)12-23-11-7-3-4-10-17(23)26/h5-6,8-9,28H,2-4,7,10-13H2,1H3/b22-21+.
What are the key properties of ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate?
ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate has a molecular weight of 400.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-hydroxy-3-[[2-(2-oxoazepan-1-yl)acetyl]diazenyl]indol-1-yl]acetate is sourced from PubChem (CID 135725774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).