methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C21H25NO3 — CID 866812

IUPACmethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C21H25NO3/c1-12-18-16(22-19(12)20(24)25-5)10-14(11-17(18)23)13-6-8-15(9-7-13)21(2,3)4/h6-9,14,22H,10-11H2,1-5H3/t14-/m0/s1
InChIKeyGIEPUPNZIWNCPV-AWEZNQCLSA-N
MW339.44 g/mol
LogP4.32
Rot. Bonds2

About methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 866812) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID866812
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C21H25NO3/c1-12-18-16(22-19(12)20(24)25-5)10-14(11-17(18)23)13-6-8-15(9-7-13)21(2,3)4/h6-9,14,22H,10-11H2,1-5H3/t14-/m0/s1
InChIKeyGIEPUPNZIWNCPV-AWEZNQCLSA-N
XLogP4.32
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 3241795
2-methoxyethyl 6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15992348
methyl (6R)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 713643
cycloheptyl (6R)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 1267589
butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018
[(2S)-butan-2-yl] (6S)-6-(4-fluorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 714930
butan-2-yl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285513
cyclopentyl (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866803
[(E)-but-2-enyl] 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285625
[(2R)-butan-2-yl] (6R)-3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866800
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
2-ethoxyethyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285537

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 866812) is methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is GIEPUPNZIWNCPV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25NO3/c1-12-18-16(22-19(12)20(24)25-5)10-14(11-17(18)23)13-6-8-15(9-7-13)21(2,3)4/h6-9,14,22H,10-11H2,1-5H3/t14-/m0/s1.
What are the key properties of methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 866812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).