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

C25H31NO3 — CID 17285654

IUPACethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C25H31NO3/c1-2-29-25(28)24-20(14-13-17-9-5-3-6-10-17)23-21(26-24)15-19(16-22(23)27)18-11-7-4-8-12-18/h4,7-8,11-12,17,19,26H,2-3,5-6,9-10,13-16H2,1H3
InChIKeyZWBZQYWHWKMKGK-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.62
Rot. Bonds6

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

ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 17285654) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID17285654
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nameethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C25H31NO3/c1-2-29-25(28)24-20(14-13-17-9-5-3-6-10-17)23-21(26-24)15-19(16-22(23)27)18-11-7-4-8-12-18/h4,7-8,11-12,17,19,26H,2-3,5-6,9-10,13-16H2,1H3
InChIKeyZWBZQYWHWKMKGK-UHFFFAOYSA-N
XLogP5.62
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(2-cyclohexylethyl)-4-oxo-6-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
ethyl (6S)-6-(4-methoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123503
ethyl (6S)-6-(3,4-dimethoxyphenyl)-4-oxo-3-propyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2236351
cyclopentyl (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866803
ethyl (6R)-6-(4-chlorophenyl)-3-[(2-methoxyphenyl)methyl]-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123460
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866800
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866785
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 3-benzyl-6-(2,5-dimethoxyphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285661

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 17285654) is ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)CC(c1ccccc1)C2.
What is the InChIKey of ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is ZWBZQYWHWKMKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-2-29-25(28)24-20(14-13-17-9-5-3-6-10-17)23-21(26-24)15-19(16-22(23)27)18-11-7-4-8-12-18/h4,7-8,11-12,17,19,26H,2-3,5-6,9-10,13-16H2,1H3.
What are the key properties of ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-cyclohexylethyl)-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 17285654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).