ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate

C14H14N2O2 — CID 14595499

IUPACethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2n1CC#N
InChIInChI=1S/C14H14N2O2/c1-3-18-14(17)13-9-11-8-10(2)4-5-12(11)16(13)7-6-15/h4-5,8-9H,3,7H2,1-2H3
InChIKeyQEUVMNHSUROJSV-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.65
Rot. Bonds3

About ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate

ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate (PubChem CID 14595499) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
PubChem CID14595499
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Nameethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2n1CC#N
InChIInChI=1S/C14H14N2O2/c1-3-18-14(17)13-9-11-8-10(2)4-5-12(11)16(13)7-6-15/h4-5,8-9H,3,7H2,1-2H3
InChIKeyQEUVMNHSUROJSV-UHFFFAOYSA-N
XLogP2.65
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate
CID 156821165
ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177289077
ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate
CID 176891642
ethyl 1-[(7-fluoronaphthalen-1-yl)methyl]-5-methylindole-2-carboxylate
CID 68580497
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
ethyl 5-fluoro-1-(2-methylpropyl)indole-2-carboxylate
CID 146348691
ethyl 5-bromo-1-(isocyanomethyl)indole-2-carboxylate
CID 170523084
ethyl 5-methoxy-1-prop-2-enylindole-2-carboxylate
CID 71427681
methyl 1-(2-hydroxy-3-methoxy-3-oxopropyl)-5-methylindole-2-carboxylate
CID 174855102
ethyl 4-(2-cyanoethyl)-2-(4-methylphenyl)furo[3,2-b]pyrrole-5-carboxylate
CID 13087342
ethyl 6-cyano-1-(2-fluoroethyl)indole-2-carboxylate
CID 142633823

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate?
The IUPAC name of ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate (CID 14595499) is ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate?
The canonical SMILES for ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate is CCOC(=O)c1cc2cc(C)ccc2n1CC#N.
What is the InChIKey of ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate?
The InChIKey is QEUVMNHSUROJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-3-18-14(17)13-9-11-8-10(2)4-5-12(11)16(13)7-6-15/h4-5,8-9H,3,7H2,1-2H3.
What are the key properties of ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate?
ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate is sourced from PubChem (CID 14595499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).