ethyl 4,6-dimethyl-1H-indole-2-carboxylate

C13H15NO2 — CID 4714990

IUPACethyl 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C)cc(C)cc2[nH]1
InChIInChI=1S/C13H15NO2/c1-4-16-13(15)12-7-10-9(3)5-8(2)6-11(10)14-12/h5-7,14H,4H2,1-3H3
InChIKeyMMFBMAHZFBCFMJ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.96
Rot. Bonds2

About ethyl 4,6-dimethyl-1H-indole-2-carboxylate

ethyl 4,6-dimethyl-1H-indole-2-carboxylate (PubChem CID 4714990) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is ethyl 4,6-dimethyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-dimethyl-1H-indole-2-carboxylate
PubChem CID4714990
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Nameethyl 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(C)cc(C)cc2[nH]1
InChIInChI=1S/C13H15NO2/c1-4-16-13(15)12-7-10-9(3)5-8(2)6-11(10)14-12/h5-7,14H,4H2,1-3H3
InChIKeyMMFBMAHZFBCFMJ-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-dimethyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 4,6-dimethyl-1H-indole-2-carboxylate (CID 4714990) is ethyl 4,6-dimethyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 4,6-dimethyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 4,6-dimethyl-1H-indole-2-carboxylate is CCOC(=O)c1cc2c(C)cc(C)cc2[nH]1.
What is the InChIKey of ethyl 4,6-dimethyl-1H-indole-2-carboxylate?
The InChIKey is MMFBMAHZFBCFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-16-13(15)12-7-10-9(3)5-8(2)6-11(10)14-12/h5-7,14H,4H2,1-3H3.
What are the key properties of ethyl 4,6-dimethyl-1H-indole-2-carboxylate?
ethyl 4,6-dimethyl-1H-indole-2-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 4,6-dimethyl-1H-indole-2-carboxylate is sourced from PubChem (CID 4714990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).