ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate

C14H17NO3 — CID 4777692

IUPACethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1C
InChIInChI=1S/C14H17NO3/c1-4-17-10-6-7-12-11(8-10)9(3)13(15-12)14(16)18-5-2/h6-8,15H,4-5H2,1-3H3
InChIKeyCHRRRAKWNZUILO-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.05
Rot. Bonds4

About ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate

ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate (PubChem CID 4777692) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
PubChem CID4777692
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1C
InChIInChI=1S/C14H17NO3/c1-4-17-10-6-7-12-11(8-10)9(3)13(15-12)14(16)18-5-2/h6-8,15H,4-5H2,1-3H3
InChIKeyCHRRRAKWNZUILO-UHFFFAOYSA-N
XLogP3.05
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-ethoxy-3-methyl-1H-indole-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 5-hydroxy-3-methyl-1H-indole-2-carboxylate
CID 68865271
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137
ethyl 3-[(diphenylhydrazinylidene)methyl]-5-ethoxy-1H-indole-2-carboxylate
CID 3589980
ethyl 5-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 3,6-dimethyl-4-oxo-1H-quinoline-2-carboxylate
CID 19603453
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
5-ethoxy-3-methyl-N-[(3R)-oxan-3-yl]-1H-indole-2-carboxamide
CID 51497846
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methoxy-1H-indole-2-carboxylate
CID 10590673
ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate
CID 102170436
2,7-diethoxy-10H-acridin-9-one
CID 163923657
5-ethoxy-3-methyl-N-[(3S)-1-methylpiperidin-3-yl]-1H-indole-2-carboxamide
CID 51497965
ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-indole-2-carboxylate
CID 907671

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate (CID 4777692) is ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCC)cc2c1C.
What is the InChIKey of ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate?
The InChIKey is CHRRRAKWNZUILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-17-10-6-7-12-11(8-10)9(3)13(15-12)14(16)18-5-2/h6-8,15H,4-5H2,1-3H3.
What are the key properties of ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate?
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 4777692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).