dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate

C18H18N4O5 — CID 122171962

IUPACdimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)c2c(C)n(C)c3ccccc23)c1C(=O)OC
InChIInChI=1S/C18H18N4O5/c1-10-14(11-7-5-6-8-12(11)21(10)2)13(23)9-22-16(18(25)27-4)15(19-20-22)17(24)26-3/h5-8H,9H2,1-4H3
InChIKeyQZUQQBJXMUKGJQ-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.53
Rot. Bonds5

About dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 122171962) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID122171962
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Namedimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)c2c(C)n(C)c3ccccc23)c1C(=O)OC
InChIInChI=1S/C18H18N4O5/c1-10-14(11-7-5-6-8-12(11)21(10)2)13(23)9-22-16(18(25)27-4)15(19-20-22)17(24)26-3/h5-8H,9H2,1-4H3
InChIKeyQZUQQBJXMUKGJQ-UHFFFAOYSA-N
XLogP1.53
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 122171962) is dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)c2c(C)n(C)c3ccccc23)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is QZUQQBJXMUKGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-10-14(11-7-5-6-8-12(11)21(10)2)13(23)9-22-16(18(25)27-4)15(19-20-22)17(24)26-3/h5-8H,9H2,1-4H3.
What are the key properties of dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 370.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 122171962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).