methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate

C22H22N4O6 — CID 1417278

IUPACmethyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)/N=N/c2c(O)n(CC(=O)OC)c3ccccc23)cc1
InChIInChI=1S/C22H22N4O6/c1-3-32-15-10-8-14(9-11-15)21(29)23-12-18(27)24-25-20-16-6-4-5-7-17(16)26(22(20)30)13-19(28)31-2/h4-11,30H,3,12-13H2,1-2H3,(H,23,29)/b25-24+
InChIKeyLTHVCFZELQCNBK-OCOZRVBESA-N
MW438.44 g/mol
LogP2.96
Rot. Bonds8

About methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate

methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate (PubChem CID 1417278) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
PubChem CID1417278
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Namemethyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
SMILESCCOc1ccc(C(=O)NCC(=O)/N=N/c2c(O)n(CC(=O)OC)c3ccccc23)cc1
InChIInChI=1S/C22H22N4O6/c1-3-32-15-10-8-14(9-11-15)21(29)23-12-18(27)24-25-20-16-6-4-5-7-17(16)26(22(20)30)13-19(28)31-2/h4-11,30H,3,12-13H2,1-2H3,(H,23,29)/b25-24+
InChIKeyLTHVCFZELQCNBK-OCOZRVBESA-N
XLogP2.96
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl 2-[2-hydroxy-3-[[2-(pyridine-3-carbonylamino)acetyl]diazenyl]indol-1-yl]acetate
CID 4203470
ethyl 2-[2-hydroxy-3-[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]diazenyl]indol-1-yl]acetate
CID 3661340
methyl 2-[2-hydroxy-3-[[2-(4-propylphenoxy)acetyl]diazenyl]indol-1-yl]acetate
CID 135604049
methyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 1270570
N-[2-[[1-(2-cyanoethyl)-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-4-methoxybenzamide
CID 2018731
methyl 2-[2-hydroxy-3-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]acetyl]diazenyl]indol-1-yl]acetate
CID 135648157
methyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
CID 932258
4-ethoxy-N-(1-ethyl-2-hydroxyindol-3-yl)iminobenzamide
CID 135577272
N-[2-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 1390932
ethyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135784384
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 3411635
methyl 2-[2-hydroxy-3-[(4-nitrobenzoyl)diazenyl]indol-1-yl]acetate
CID 135604078

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate (CID 1417278) is methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate is CCOc1ccc(C(=O)NCC(=O)/N=N/c2c(O)n(CC(=O)OC)c3ccccc23)cc1.
What is the InChIKey of methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
The InChIKey is LTHVCFZELQCNBK-OCOZRVBESA-N. The full InChI is InChI=1S/C22H22N4O6/c1-3-32-15-10-8-14(9-11-15)21(29)23-12-18(27)24-25-20-16-6-4-5-7-17(16)26(22(20)30)13-19(28)31-2/h4-11,30H,3,12-13H2,1-2H3,(H,23,29)/b25-24+.
What are the key properties of methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate?
methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate has a molecular weight of 438.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate is sourced from PubChem (CID 1417278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).