methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate

C19H20N4O6 — CID 71054497

IUPACmethyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate
SMILESCCOC(=O)Cn1cc(Cn2cc(C(=O)C(=O)OC)c3cc(OC)ccc32)nn1
InChIInChI=1S/C19H20N4O6/c1-4-29-17(24)11-23-9-12(20-21-23)8-22-10-15(18(25)19(26)28-3)14-7-13(27-2)5-6-16(14)22/h5-7,9-10H,4,8,11H2,1-3H3
InChIKeyZKUBDTYDZORGHZ-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.21
Rot. Bonds8

About methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate

methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate (PubChem CID 71054497) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate
PubChem CID71054497
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Namemethyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate
SMILESCCOC(=O)Cn1cc(Cn2cc(C(=O)C(=O)OC)c3cc(OC)ccc32)nn1
InChIInChI=1S/C19H20N4O6/c1-4-29-17(24)11-23-9-12(20-21-23)8-22-10-15(18(25)19(26)28-3)14-7-13(27-2)5-6-16(14)22/h5-7,9-10H,4,8,11H2,1-3H3
InChIKeyZKUBDTYDZORGHZ-UHFFFAOYSA-N
XLogP1.21
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate with MolForge

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Related Compounds

ethyl 2-[4-[(3-formylindol-1-yl)methyl]triazol-1-yl]acetate
CID 155884554
ethyl 2-(5-methoxy-1-methylindol-3-yl)-2-oxoacetate
CID 23315285
2-(1-ethyl-5-methoxyindol-3-yl)-2-oxo-N-propan-2-ylacetamide
CID 123864868
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
4-(3-acetyl-5-methoxyindol-1-yl)butan-2-one
CID 117098652
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methoxymethyl-trifluoroboranuide
CID 53488016
ethyl 4-(5-methoxyindol-1-yl)-3-oxobutanoate
CID 63899069
2-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]-2-oxo-N-pyridin-4-ylacetamide
CID 25144411
ethyl 2-(7-methoxy-2-oxoquinoxalin-1-yl)acetate
CID 70648213
1-[(3,4-dichlorophenyl)methyl]-5-methoxy-N-methylindole-3-carboxamide
CID 145438430

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate (CID 71054497) is methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate is CCOC(=O)Cn1cc(Cn2cc(C(=O)C(=O)OC)c3cc(OC)ccc32)nn1.
What is the InChIKey of methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate?
The InChIKey is ZKUBDTYDZORGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-4-29-17(24)11-23-9-12(20-21-23)8-22-10-15(18(25)19(26)28-3)14-7-13(27-2)5-6-16(14)22/h5-7,9-10H,4,8,11H2,1-3H3.
What are the key properties of methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate?
methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate has a molecular weight of 400.39 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[1-(2-ethoxy-2-oxoethyl)triazol-4-yl]methyl]-5-methoxyindol-3-yl]-2-oxoacetate is sourced from PubChem (CID 71054497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).