ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate

C14H15NO3 — CID 12868769

IUPACethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CC=O)c2ccccc2n1C
InChIInChI=1S/C14H15NO3/c1-3-18-14(17)13-11(8-9-16)10-6-4-5-7-12(10)15(13)2/h4-7,9H,3,8H2,1-2H3
InChIKeyMKUFYGLAJHQYNM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.10
Rot. Bonds4

About ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate

ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate (PubChem CID 12868769) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
PubChem CID12868769
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CC=O)c2ccccc2n1C
InChIInChI=1S/C14H15NO3/c1-3-18-14(17)13-11(8-9-16)10-6-4-5-7-12(10)15(13)2/h4-7,9H,3,8H2,1-2H3
InChIKeyMKUFYGLAJHQYNM-UHFFFAOYSA-N
XLogP2.10
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
triethyl 4-methylpyrrolo[1,2-a]benzimidazole-1,2,3-tricarboxylate
CID 10548183
2-(1,2-dimethylindol-3-yl)acetamide
CID 67627690
sodium 3-ethoxycarbonyl-1-methyl-2-oxoquinolin-4-olate
CID 134113066
ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate
CID 142136275
ethyl 1-bromo-3-chloroindole-2-carboxylate
CID 90912569
ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate
CID 10672738
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
ethyl 1-(2-bromoethyl)-3-methoxyindole-2-carboxylate
CID 10806019

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate (CID 12868769) is ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate is CCOC(=O)c1c(CC=O)c2ccccc2n1C.
What is the InChIKey of ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate?
The InChIKey is MKUFYGLAJHQYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-18-14(17)13-11(8-9-16)10-6-4-5-7-12(10)15(13)2/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate?
ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate is sourced from PubChem (CID 12868769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).