(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate

C20H16N4O3 — CID 102497056

IUPAC(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate
SMILESO=C(OCc1cn(Cc2ccccc2)nn1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N4O3/c25-19(17-10-21-18-9-5-4-8-16(17)18)20(26)27-13-15-12-24(23-22-15)11-14-6-2-1-3-7-14/h1-10,12,21H,11,13H2
InChIKeyVOZMYLRCLTXCCL-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.73
Rot. Bonds6

About (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate

(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate (PubChem CID 102497056) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Name(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate
PubChem CID102497056
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate
SMILESO=C(OCc1cn(Cc2ccccc2)nn1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N4O3/c25-19(17-10-21-18-9-5-4-8-16(17)18)20(26)27-13-15-12-24(23-22-15)11-14-6-2-1-3-7-14/h1-10,12,21H,11,13H2
InChIKeyVOZMYLRCLTXCCL-UHFFFAOYSA-N
XLogP2.73
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chlorophenyl)triazol-4-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 102497058
(1-benzyltriazol-4-yl)methyl 3-phenylprop-2-ynoate
CID 135031356
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145
[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl benzoate
CID 53230451
prop-2-enyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 15093890
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
dimethyl 2-[(1-benzyltriazol-4-yl)methyl]propanedioate
CID 132562921
(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 18267675
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-(1H-indol-3-yl)-2-oxoacetate
CID 16869514
1-benzyltriazole-4-carbonyl chloride
CID 87720228
N-[(1-benzyltriazol-4-yl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 87281910
2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid
CID 155534792

Frequently Asked Questions

What is the IUPAC name of (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate (CID 102497056) is (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate is O=C(OCc1cn(Cc2ccccc2)nn1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate?
The InChIKey is VOZMYLRCLTXCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-19(17-10-21-18-9-5-4-8-16(17)18)20(26)27-13-15-12-24(23-22-15)11-14-6-2-1-3-7-14/h1-10,12,21H,11,13H2.
What are the key properties of (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate?
(1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate has a molecular weight of 360.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltriazol-4-yl)methyl 2-(1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 102497056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).