tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate

C30H30N2O5 — CID 132560059

About tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate

tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate (PubChem CID 132560059) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
• PubChem CID: 132560059
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate
• SMILES: CCC1(C2(NC(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)c3ccccc32)C(=O)Oc2ccccc21
• InChI: InChI=1S/C30H30N2O5/c1-5-29(22-16-10-12-18-24(22)36-26(29)34)30(31-27(35)37-28(2,3)4)21-15-9-11-17-23(21)32(25(30)33)19-20-13-7-6-8-14-20/h6-18H,5,19H2,1-4H3,(H,31,35)
• InChIKey: YAVQUMBTCZUDIM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate (CID 132560059) is tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate is CCC1(C2(NC(=O)OC(C)(C)C)C(=O)N(Cc3ccccc3)c3ccccc32)C(=O)Oc2ccccc21.

What is the InChIKey of tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate?

The InChIKey is YAVQUMBTCZUDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-5-29(22-16-10-12-18-24(22)36-26(29)34)30(31-27(35)37-28(2,3)4)21-15-9-11-17-23(21)32(25(30)33)19-20-13-7-6-8-14-20/h6-18H,5,19H2,1-4H3,(H,31,35).

What are the key properties of tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate?

tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate has a molecular weight of 498.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-benzyl-3-(3-ethyl-2-oxo-1-benzofuran-3-yl)-2-oxoindol-3-yl]carbamate is sourced from PubChem (CID 132560059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).