tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate

C32H31NO4 — CID 71680995

IUPACtert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](Cc2ccccc2)([C@H]2CC(=O)/C(=C/c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C32H31NO4/c1-31(2,3)37-30(36)33-27-17-11-10-16-26(27)32(29(33)35,21-23-14-8-5-9-15-23)25-19-24(28(34)20-25)18-22-12-6-4-7-13-22/h4-18,25H,19-21H2,1-3H3/b24-18+/t25-,32+/m1/s1
InChIKeyPVFLGQXGBFINSZ-DAAHAPAQSA-N
MW493.60 g/mol
LogP6.51
Rot. Bonds4

About tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate

tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate (PubChem CID 71680995) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate
PubChem CID71680995
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Nametert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@](Cc2ccccc2)([C@H]2CC(=O)/C(=C/c3ccccc3)C2)c2ccccc21
InChIInChI=1S/C32H31NO4/c1-31(2,3)37-30(36)33-27-17-11-10-16-26(27)32(29(33)35,21-23-14-8-5-9-15-23)25-19-24(28(34)20-25)18-22-12-6-4-7-13-22/h4-18,25H,19-21H2,1-3H3/b24-18+/t25-,32+/m1/s1
InChIKeyPVFLGQXGBFINSZ-DAAHAPAQSA-N
XLogP6.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3S)-3-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 139259490
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
tert-butyl (3R)-3-benzyl-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxoindole-1-carboxylate
CID 122386900
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl (3R)-3-benzyl-3-[[(5S)-2,4-dioxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]-2-oxoindole-1-carboxylate
CID 177474380
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
tert-butyl (3R)-3-(2-methylprop-1-enyl)-2-oxo-3-phenylindole-1-carboxylate
CID 132549126
tert-butyl (3R)-3-benzyl-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-4-(4-methoxyphenyl)-5-nitrocyclopentyl]-2-oxoindole-1-carboxylate
CID 122386909
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate (CID 71680995) is tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@](Cc2ccccc2)([C@H]2CC(=O)/C(=C/c3ccccc3)C2)c2ccccc21.
What is the InChIKey of tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate?
The InChIKey is PVFLGQXGBFINSZ-DAAHAPAQSA-N. The full InChI is InChI=1S/C32H31NO4/c1-31(2,3)37-30(36)33-27-17-11-10-16-26(27)32(29(33)35,21-23-14-8-5-9-15-23)25-19-24(28(34)20-25)18-22-12-6-4-7-13-22/h4-18,25H,19-21H2,1-3H3/b24-18+/t25-,32+/m1/s1.
What are the key properties of tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate?
tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 71680995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).