1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane

C25H25BrF3NO4 — CID 142375685

About 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane

1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane (PubChem CID 142375685) has the molecular formula C25H25BrF3NO4 and a molecular weight of 540.38 g/mol. Its IUPAC name is 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane.

Molecular Properties

• Compound Name: 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane
• PubChem CID: 142375685
• Molecular Formula: C25H25BrF3NO4
• Molecular Weight: 540.38 g/mol
• Exact Mass: 539.09
• IUPAC Name: 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane
• SMILES: CC.COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)CC(=O)C(F)(F)F)cc(Br)c32)cc1
• InChI: InChI=1S/C23H19BrF3NO4.C2H6/c1-32-15-5-3-13(4-6-15)12-28-20-16(22(21(28)31)7-2-8-22)9-14(10-17(20)24)18(29)11-19(30)23(25,26)27;1-2/h3-6,9-10H,2,7-8,11-12H2,1H3;1-2H3
• InChIKey: MLWZPONIBGDORV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.38
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane?

The IUPAC name of 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane (CID 142375685) is 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane.

What is the SMILES notation for 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane?

The canonical SMILES for 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane is CC.COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)CC(=O)C(F)(F)F)cc(Br)c32)cc1.

What is the InChIKey of 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane?

The InChIKey is MLWZPONIBGDORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3NO4.C2H6/c1-32-15-5-3-13(4-6-15)12-28-20-16(22(21(28)31)7-2-8-22)9-14(10-17(20)24)18(29)11-19(30)23(25,26)27;1-2/h3-6,9-10H,2,7-8,11-12H2,1H3;1-2H3.

What are the key properties of 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane?

1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane has a molecular weight of 540.38 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione;ethane is sourced from PubChem (CID 142375685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).