ethyl 2,3-dimethyl-1H-indole-5-carboxylate

C13H15NO2 — CID 612460

IUPACethyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C13H15NO2/c1-4-16-13(15)10-5-6-12-11(7-10)8(2)9(3)14-12/h5-7,14H,4H2,1-3H3
InChIKeyVQDRHZVLRCGSFX-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.96
Rot. Bonds2

About ethyl 2,3-dimethyl-1H-indole-5-carboxylate

ethyl 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 612460) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID612460
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIInChI=1S/C13H15NO2/c1-4-16-13(15)10-5-6-12-11(7-10)8(2)9(3)14-12/h5-7,14H,4H2,1-3H3
InChIKeyVQDRHZVLRCGSFX-UHFFFAOYSA-N
XLogP2.96
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of ethyl 2,3-dimethyl-1H-indole-5-carboxylate (CID 612460) is ethyl 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 2,3-dimethyl-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]c(C)c(C)c2c1.
What is the InChIKey of ethyl 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is VQDRHZVLRCGSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-16-13(15)10-5-6-12-11(7-10)8(2)9(3)14-12/h5-7,14H,4H2,1-3H3.
What are the key properties of ethyl 2,3-dimethyl-1H-indole-5-carboxylate?
ethyl 2,3-dimethyl-1H-indole-5-carboxylate has a molecular weight of 217.27 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 612460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).