tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate

C20H21NO3 — CID 25053303

IUPACtert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-20(2,3)24-19(23)21-17-12-8-7-11-15(17)16(18(21)22)13-14-9-5-4-6-10-14/h4-12,16H,13H2,1-3H3
InChIKeyQGWUXZJORLTEJP-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.29
Rot. Bonds2

About tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate

tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate (PubChem CID 25053303) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate
PubChem CID25053303
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-20(2,3)24-19(23)21-17-12-8-7-11-15(17)16(18(21)22)13-14-9-5-4-6-10-14/h4-12,16H,13H2,1-3H3
InChIKeyQGWUXZJORLTEJP-UHFFFAOYSA-N
XLogP4.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate (CID 25053303) is tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(Cc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate?
The InChIKey is QGWUXZJORLTEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-20(2,3)24-19(23)21-17-12-8-7-11-15(17)16(18(21)22)13-14-9-5-4-6-10-14/h4-12,16H,13H2,1-3H3.
What are the key properties of tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate?
tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-2-oxo-3H-indole-1-carboxylate is sourced from PubChem (CID 25053303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).