tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate

C25H27NO4 — CID 71680994

IUPACtert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(Cc2ccccc2)(C2CCC(=O)C2)c2ccccc21
InChIInChI=1S/C25H27NO4/c1-24(2,3)30-23(29)26-21-12-8-7-11-20(21)25(22(26)28,18-13-14-19(27)15-18)16-17-9-5-4-6-10-17/h4-12,18H,13-16H2,1-3H3
InChIKeyMVMOIRMQOPPXDK-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate

tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate (PubChem CID 71680994) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
PubChem CID71680994
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Nametert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(Cc2ccccc2)(C2CCC(=O)C2)c2ccccc21
InChIInChI=1S/C25H27NO4/c1-24(2,3)30-23(29)26-21-12-8-7-11-20(21)25(22(26)28,18-13-14-19(27)15-18)16-17-9-5-4-6-10-17/h4-12,18H,13-16H2,1-3H3
InChIKeyMVMOIRMQOPPXDK-UHFFFAOYSA-N
XLogP4.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate
CID 71680995
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tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
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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 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
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tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
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tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate
CID 162678728
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446
tert-butyl (3R)-3-(butylamino)-2-oxo-3-phenylindole-1-carboxylate
CID 122496564
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate (CID 71680994) is tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(Cc2ccccc2)(C2CCC(=O)C2)c2ccccc21.
What is the InChIKey of tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate?
The InChIKey is MVMOIRMQOPPXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-24(2,3)30-23(29)26-21-12-8-7-11-20(21)25(22(26)28,18-13-14-19(27)15-18)16-17-9-5-4-6-10-17/h4-12,18H,13-16H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate?
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate is sourced from PubChem (CID 71680994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).