tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate

C22H25NO3 — CID 56966781

IUPACtert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
SMILESCC[C@]1(Cc2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C22H25NO3/c1-5-22(15-16-11-7-6-8-12-16)17-13-9-10-14-18(17)23(19(22)24)20(25)26-21(2,3)4/h6-14H,5,15H2,1-4H3/t22-/m1/s1
InChIKeyVRXFKDQSNCXKOQ-JOCHJYFZSA-N
MW351.45 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate

tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate (PubChem CID 56966781) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
PubChem CID56966781
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nametert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
SMILESCC[C@]1(Cc2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C22H25NO3/c1-5-22(15-16-11-7-6-8-12-16)17-13-9-10-14-18(17)23(19(22)24)20(25)26-21(2,3)4/h6-14H,5,15H2,1-4H3/t22-/m1/s1
InChIKeyVRXFKDQSNCXKOQ-JOCHJYFZSA-N
XLogP4.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
CID 46867697
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
CID 46867340
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 (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate
CID 50901834
tert-butyl 3-benzyl-2-oxo-3-(3-oxocyclopentyl)indole-1-carboxylate
CID 71680994
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
tert-butyl 6-bromo-3,3-diethyl-2-oxoindole-1-carboxylate
CID 172600879
tert-butyl (3S)-3-benzyl-3-[(1R,3E)-3-benzylidene-4-oxocyclopentyl]-2-oxoindole-1-carboxylate
CID 71680995
tert-butyl (3R)-3-methyl-2-oxo-3-[(3S)-1-phenylpent-1-yn-3-yl]indole-1-carboxylate
CID 162678728
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
1-acetyl-3,3-diethylindol-2-one
CID 59379162
tert-butyl (3S)-3-[2-(methylamino)-2-oxoethyl]-2-oxo-3-phenylindole-1-carboxylate
CID 102584446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate (CID 56966781) is tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate is CC[C@]1(Cc2ccccc2)C(=O)N(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate?
The InChIKey is VRXFKDQSNCXKOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25NO3/c1-5-22(15-16-11-7-6-8-12-16)17-13-9-10-14-18(17)23(19(22)24)20(25)26-21(2,3)4/h6-14H,5,15H2,1-4H3/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate?
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate is sourced from PubChem (CID 56966781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).