3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one

C27H28F3NO5Si — CID 134938813

About 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one

3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one (PubChem CID 134938813) has the molecular formula C27H28F3NO5Si and a molecular weight of 531.60 g/mol. Its IUPAC name is 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one.

Molecular Properties

• Compound Name: 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one
• PubChem CID: 134938813
• Molecular Formula: C27H28F3NO5Si
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.17
• IUPAC Name: 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one
• SMILES: CC(C)(C)[Si](C)(C)Oc1cc2c(cc1C1C(=O)N(Cc3ccc(C(F)(F)F)o3)c3ccccc31)OCO2
• InChI: InChI=1S/C27H28F3NO5Si/c1-26(2,3)37(4,5)36-20-13-22-21(33-15-34-22)12-18(20)24-17-8-6-7-9-19(17)31(25(24)32)14-16-10-11-23(35-16)27(28,29)30/h6-13,24H,14-15H2,1-5H3
• InChIKey: QNEBKYKECPWYGR-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 61.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one?

The IUPAC name of 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one (CID 134938813) is 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one.

What is the SMILES notation for 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one?

The canonical SMILES for 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one is CC(C)(C)[Si](C)(C)Oc1cc2c(cc1C1C(=O)N(Cc3ccc(C(F)(F)F)o3)c3ccccc31)OCO2.

What is the InChIKey of 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one?

The InChIKey is QNEBKYKECPWYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5Si/c1-26(2,3)37(4,5)36-20-13-22-21(33-15-34-22)12-18(20)24-17-8-6-7-9-19(17)31(25(24)32)14-16-10-11-23(35-16)27(28,29)30/h6-13,24H,14-15H2,1-5H3.

What are the key properties of 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one?

3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one has a molecular weight of 531.60 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one is sourced from PubChem (CID 134938813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).