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

C23H20ClNO3 — CID 6621626

IUPACethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H20ClNO3/c1-2-28-23(27)22-20(15-6-4-3-5-7-15)21-18(25-22)12-16(13-19(21)26)14-8-10-17(24)11-9-14/h3-11,16,25H,2,12-13H2,1H3
InChIKeyRSUXVMLPXMHCNY-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.42
Rot. Bonds4

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

ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 6621626) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID6621626
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Nameethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(Cl)cc1)C2
InChIInChI=1S/C23H20ClNO3/c1-2-28-23(27)22-20(15-6-4-3-5-7-15)21-18(25-22)12-16(13-19(21)26)14-8-10-17(24)11-9-14/h3-11,16,25H,2,12-13H2,1H3
InChIKeyRSUXVMLPXMHCNY-UHFFFAOYSA-N
XLogP5.42
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 6621626) is ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(Cl)cc1)C2.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is RSUXVMLPXMHCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-2-28-23(27)22-20(15-6-4-3-5-7-15)21-18(25-22)12-16(13-19(21)26)14-8-10-17(24)11-9-14/h3-11,16,25H,2,12-13H2,1H3.
What are the key properties of ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 393.87 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 6621626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).