ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate

C18H19NO3 — CID 3548222

IUPACethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C18H19NO3/c1-3-22-18(21)17-11(2)16-14(19-17)9-13(10-15(16)20)12-7-5-4-6-8-12/h4-8,13,19H,3,9-10H2,1-2H3
InChIKeyJKCCBJPERVOVSS-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.41
Rot. Bonds3

About ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 3548222) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID3548222
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Nameethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C18H19NO3/c1-3-22-18(21)17-11(2)16-14(19-17)9-13(10-15(16)20)12-7-5-4-6-8-12/h4-8,13,19H,3,9-10H2,1-2H3
InChIKeyJKCCBJPERVOVSS-UHFFFAOYSA-N
XLogP3.41
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 3548222) is ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2.
What is the InChIKey of ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is JKCCBJPERVOVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-22-18(21)17-11(2)16-14(19-17)9-13(10-15(16)20)12-7-5-4-6-8-12/h4-8,13,19H,3,9-10H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 3548222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).