ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate

C22H20N6O3 — CID 162649566

IUPACethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIInChI=1S/C22H20N6O3/c1-2-31-22(30)16-7-9-18(10-8-16)26-21(29)13-27-12-17(11-25-28-14-23-24-15-28)19-5-3-4-6-20(19)27/h3-12,14-15H,2,13H2,1H3,(H,26,29)/b25-11+
InChIKeyRCJATCIWXJKGQJ-OPEKNORGSA-N
MW416.44 g/mol
LogP2.93
Rot. Bonds7

About ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate (PubChem CID 162649566) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate
PubChem CID162649566
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Nameethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1
InChIInChI=1S/C22H20N6O3/c1-2-31-22(30)16-7-9-18(10-8-16)26-21(29)13-27-12-17(11-25-28-14-23-24-15-28)19-5-3-4-6-20(19)27/h3-12,14-15H,2,13H2,1H3,(H,26,29)/b25-11+
InChIKeyRCJATCIWXJKGQJ-OPEKNORGSA-N
XLogP2.93
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 9-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57390253
Ethyl 5-(1-Methyl-1h-Imidazol-5-Yl)-1h-Indole-2-Carboxylate
CID 56850408
4-[2-(5,6-Dimethyl-benzoimidazol-1-yl)-acetylamino]-benzoic acid ethyl ester
CID 1147047
methyl 4-{2,5-dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}benzoate
CID 5728288
Ethyl 4-[[2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]acetyl]amino]benzoate
CID 16022221
methyl 3-[4-[3-[2-(methylamino)ethyl]indol-1-yl]-2,5-dioxopyrrol-3-yl]-1H-indole-5-carboxylate
CID 44453286
Methyl 9-[3-(pyrimidin-2-ylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57400726
Methyl 9-[3-(5-methylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57402505
N-tert-butyl-5-[3-(3,6-dihydro-2H-pyran-4-yl)-1H-indol-5-yl]-1,3,4-oxadiazol-2-amine
CID 90256909
N-(4-acetylphenyl)-2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetamide
CID 162645455
Ethyl 4-[[2-[3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]indol-1-yl]acetyl]amino]benzoate
CID 162660633
ethyl 4-({[3-(cyclopropylcarbonyl)-1H-indol-1-yl]acetyl}amino)benzoate
CID 1088986

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate (CID 162649566) is ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cc(/C=N/n3cnnc3)c3ccccc32)cc1.
What is the InChIKey of ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate?
The InChIKey is RCJATCIWXJKGQJ-OPEKNORGSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-2-31-22(30)16-7-9-18(10-8-16)26-21(29)13-27-12-17(11-25-28-14-23-24-15-28)19-5-3-4-6-20(19)27/h3-12,14-15H,2,13H2,1H3,(H,26,29)/b25-11+.
What are the key properties of ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate has a molecular weight of 416.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 162649566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).