ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate

C25H25NO4 — CID 15945526

IUPACethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(OCC)cc1)C2
InChIInChI=1S/C25H25NO4/c1-3-29-19-12-10-16(11-13-19)18-14-20-23(21(27)15-18)22(17-8-6-5-7-9-17)24(26-20)25(28)30-4-2/h5-13,18,26H,3-4,14-15H2,1-2H3
InChIKeyOAXFVWSOBAJPDF-UHFFFAOYSA-N
MW403.48 g/mol
LogP5.17
Rot. Bonds6

About ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate

ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 15945526) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID15945526
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Nameethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(OCC)cc1)C2
InChIInChI=1S/C25H25NO4/c1-3-29-19-12-10-16(11-13-19)18-14-20-23(21(27)15-18)22(17-8-6-5-7-9-17)24(26-20)25(28)30-4-2/h5-13,18,26H,3-4,14-15H2,1-2H3
InChIKeyOAXFVWSOBAJPDF-UHFFFAOYSA-N
XLogP5.17
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 15945526) is ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(OCC)cc1)C2.
What is the InChIKey of ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is OAXFVWSOBAJPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-3-29-19-12-10-16(11-13-19)18-14-20-23(21(27)15-18)22(17-8-6-5-7-9-17)24(26-20)25(28)30-4-2/h5-13,18,26H,3-4,14-15H2,1-2H3.
What are the key properties of ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-ethoxyphenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 15945526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).