benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C25H25NO3 — CID 40645015

IUPACbenzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1
InChIInChI=1S/C25H25NO3/c1-3-17-9-11-19(12-10-17)20-13-21-23(22(27)14-20)16(2)24(26-21)25(28)29-15-18-7-5-4-6-8-18/h4-12,20,26H,3,13-15H2,1-2H3/t20-/m1/s1
InChIKeyRFHUFBQYMPQSNH-HXUWFJFHSA-N
MW387.48 g/mol
LogP5.16
Rot. Bonds5

About benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 40645015) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID40645015
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namebenzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1
InChIInChI=1S/C25H25NO3/c1-3-17-9-11-19(12-10-17)20-13-21-23(22(27)14-20)16(2)24(26-21)25(28)29-15-18-7-5-4-6-8-18/h4-12,20,26H,3,13-15H2,1-2H3/t20-/m1/s1
InChIKeyRFHUFBQYMPQSNH-HXUWFJFHSA-N
XLogP5.16
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
benzyl (6R)-6-(4-ethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645017
2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285537
heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285510
benzyl (6S)-3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2054280
butan-2-yl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285513
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616
[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866800
2-phenoxyethyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123447
cyclopentyl (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866803
butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018

Frequently Asked Questions

What is the IUPAC name of benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 40645015) is benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1.
What is the InChIKey of benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is RFHUFBQYMPQSNH-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25NO3/c1-3-17-9-11-19(12-10-17)20-13-21-23(22(27)14-20)16(2)24(26-21)25(28)29-15-18-7-5-4-6-8-18/h4-12,20,26H,3,13-15H2,1-2H3/t20-/m1/s1.
What are the key properties of benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 40645015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).