diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C28H31NO6 — CID 27058155

IUPACdiethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H31NO6/c1-4-34-26(31)24-22(30)15-28(3,33)25(27(32)35-5-2)23(24)20-17-29(16-18-11-7-6-8-12-18)21-14-10-9-13-19(20)21/h6-14,17,23-25,33H,4-5,15-16H2,1-3H3/t23-,24+,25-,28-/m0/s1
InChIKeyLTAHXIJYWLUUQV-GIBNYFNHSA-N
MW477.56 g/mol
LogP3.86
Rot. Bonds7

About diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 27058155) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID27058155
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Namediethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C28H31NO6/c1-4-34-26(31)24-22(30)15-28(3,33)25(27(32)35-5-2)23(24)20-17-29(16-18-11-7-6-8-12-18)21-14-10-9-13-19(20)21/h6-14,17,23-25,33H,4-5,15-16H2,1-3H3/t23-,24+,25-,28-/m0/s1
InChIKeyLTAHXIJYWLUUQV-GIBNYFNHSA-N
XLogP3.86
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 27058155) is diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is LTAHXIJYWLUUQV-GIBNYFNHSA-N. The full InChI is InChI=1S/C28H31NO6/c1-4-34-26(31)24-22(30)15-28(3,33)25(27(32)35-5-2)23(24)20-17-29(16-18-11-7-6-8-12-18)21-14-10-9-13-19(20)21/h6-14,17,23-25,33H,4-5,15-16H2,1-3H3/t23-,24+,25-,28-/m0/s1.
What are the key properties of diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2R,3R,4S)-2-(1-benzylindol-3-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 27058155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).