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

C23H20ClNO3 — CID 17285660

IUPACethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C23H20ClNO3/c1-2-28-23(27)22-20(14-8-4-3-5-9-14)21-18(25-22)12-15(13-19(21)26)16-10-6-7-11-17(16)24/h3-11,15,25H,2,12-13H2,1H3
InChIKeyYQCDIYQZGZGPBS-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.42
Rot. Bonds4

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

ethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285660) has the molecular formula C23H20ClNO3 and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285660
Molecular FormulaC23H20ClNO3
Molecular Weight393.87 g/mol
Exact Mass393.11
IUPAC Nameethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccccc1Cl)C2
InChIInChI=1S/C23H20ClNO3/c1-2-28-23(27)22-20(14-8-4-3-5-9-14)21-18(25-22)12-15(13-19(21)26)16-10-6-7-11-17(16)24/h3-11,15,25H,2,12-13H2,1H3
InChIKeyYQCDIYQZGZGPBS-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

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

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Related Compounds

ethyl 6-(2-chlorophenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285587
2-phenoxyethyl (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774588
2-propoxyethyl 6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285585
[(1S,2R)-2-methylcyclopentyl] (6S)-6-(2-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 51408113
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285661
ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488606
ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285654
benzyl 6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15989911
benzyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645007
ethyl (6R)-6-(4-chlorophenyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123460
ethyl 2-(2-chlorophenyl)-3-oxo-4-phenyl-1H-pyrazole-5-carboxylate
CID 134087044

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285660) is ethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccccc1Cl)C2.
What is the InChIKey of ethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is YQCDIYQZGZGPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3/c1-2-28-23(27)22-20(14-8-4-3-5-9-14)21-18(25-22)12-15(13-19(21)26)16-10-6-7-11-17(16)24/h3-11,15,25H,2,12-13H2,1H3.
What are the key properties of ethyl 6-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 6-(2-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-(2-chlorophenyl)-4-oxo-3-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).