ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate

C19H19NO3 — CID 628089

IUPACethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12
InChIInChI=1S/C19H19NO3/c1-3-23-19(22)18-13(2)20(12-14-7-5-4-6-8-14)17-10-9-15(21)11-16(17)18/h4-11,21H,3,12H2,1-2H3
InChIKeyDGTIEXDBQRVGSQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.88
Rot. Bonds4

About ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate

ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate (PubChem CID 628089) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate
PubChem CID628089
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nameethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12
InChIInChI=1S/C19H19NO3/c1-3-23-19(22)18-13(2)20(12-14-7-5-4-6-8-14)17-10-9-15(21)11-16(17)18/h4-11,21H,3,12H2,1-2H3
InChIKeyDGTIEXDBQRVGSQ-UHFFFAOYSA-N
XLogP3.88
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate (CID 628089) is ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12.
What is the InChIKey of ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate?
The InChIKey is DGTIEXDBQRVGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-23-19(22)18-13(2)20(12-14-7-5-4-6-8-14)17-10-9-15(21)11-16(17)18/h4-11,21H,3,12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate?
ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-hydroxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 628089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).