methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate

C20H27NO4 — CID 165003384

IUPACmethyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate
SMILESCCOC(=O)CC(C)Cn1c(C(=O)OC)cc2c(C)c(C)c(C)cc21
InChIInChI=1S/C20H27NO4/c1-7-25-19(22)8-12(2)11-21-17-9-13(3)14(4)15(5)16(17)10-18(21)20(23)24-6/h9-10,12H,7-8,11H2,1-6H3
InChIKeyLEELICZMMLYREA-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.94
Rot. Bonds6

About methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate

methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate (PubChem CID 165003384) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate
PubChem CID165003384
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namemethyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate
SMILESCCOC(=O)CC(C)Cn1c(C(=O)OC)cc2c(C)c(C)c(C)cc21
InChIInChI=1S/C20H27NO4/c1-7-25-19(22)8-12(2)11-21-17-9-13(3)14(4)15(5)16(17)10-18(21)20(23)24-6/h9-10,12H,7-8,11H2,1-6H3
InChIKeyLEELICZMMLYREA-UHFFFAOYSA-N
XLogP3.94
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate?
The IUPAC name of methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate (CID 165003384) is methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate.
What is the SMILES notation for methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate?
The canonical SMILES for methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate is CCOC(=O)CC(C)Cn1c(C(=O)OC)cc2c(C)c(C)c(C)cc21.
What is the InChIKey of methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate?
The InChIKey is LEELICZMMLYREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-7-25-19(22)8-12(2)11-21-17-9-13(3)14(4)15(5)16(17)10-18(21)20(23)24-6/h9-10,12H,7-8,11H2,1-6H3.
What are the key properties of methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate?
methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-ethoxy-2-methyl-4-oxobutyl)-4,5,6-trimethylindole-2-carboxylate is sourced from PubChem (CID 165003384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).