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

C23H19BrF3NO4 — CID 135122949

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

1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione (PubChem CID 135122949) has the molecular formula C23H19BrF3NO4 and a molecular weight of 510.31 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.

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
• PubChem CID: 135122949
• Molecular Formula: C23H19BrF3NO4
• Molecular Weight: 510.31 g/mol
• Exact Mass: 509.04
• IUPAC Name: 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione
• SMILES: COc1ccc(CN2C(=O)C3(CCC3)c3cc(C(=O)CC(=O)C(F)(F)F)cc(Br)c32)cc1
• InChI: InChI=1S/C23H19BrF3NO4/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/h3-6,9-10H,2,7-8,11-12H2,1H3
• InChIKey: IGQYMSBSDZKLMW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.31
LogP ≤ 5	5.13
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?

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 (CID 135122949) is 1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione.

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?

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 is 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?

The InChIKey is IGQYMSBSDZKLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3NO4/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/h3-6,9-10H,2,7-8,11-12H2,1H3.

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?

1-[7'-bromo-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 510.31 g/mol, XLogP of 5.13, 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 is sourced from PubChem (CID 135122949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).