ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate

C13H15NO3 — CID 616236

IUPACethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(O)cc12
InChIInChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3
InChIKeyYTBNTDMBGXAOCG-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.37
Rot. Bonds2

About ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate

ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate (PubChem CID 616236) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
PubChem CID616236
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(O)cc12
InChIInChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3
InChIKeyYTBNTDMBGXAOCG-UHFFFAOYSA-N
XLogP2.37
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate (CID 616236) is ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(O)cc12.
What is the InChIKey of ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate?
The InChIKey is YTBNTDMBGXAOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate?
ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 616236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).