5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid

C25H23F4NO4 — CID 166778898

About 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid

5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid (PubChem CID 166778898) has the molecular formula C25H23F4NO4 and a molecular weight of 477.45 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
• PubChem CID: 166778898
• Molecular Formula: C25H23F4NO4
• Molecular Weight: 477.45 g/mol
• Exact Mass: 477.16
• IUPAC Name: 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid
• SMILES: Cc1cc(-n2c3c(c4c(O)cccc42)C2(CC(C(=O)O)(C(F)(F)F)C2)OCC3(C)C)ccc1F
• InChI: InChI=1S/C25H23F4NO4/c1-13-9-14(7-8-15(13)26)30-16-5-4-6-17(31)18(16)19-20(30)22(2,3)12-34-24(19)10-23(11-24,21(32)33)25(27,28)29/h4-9,31H,10-12H2,1-3H3,(H,32,33)
• InChIKey: LXOJWHGCJQAPPC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid?

The IUPAC name of 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid (CID 166778898) is 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid.

What is the SMILES notation for 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid?

The canonical SMILES for 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid is Cc1cc(-n2c3c(c4c(O)cccc42)C2(CC(C(=O)O)(C(F)(F)F)C2)OCC3(C)C)ccc1F.

What is the InChIKey of 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid?

The InChIKey is LXOJWHGCJQAPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4NO4/c1-13-9-14(7-8-15(13)26)30-16-5-4-6-17(31)18(16)19-20(30)22(2,3)12-34-24(19)10-23(11-24,21(32)33)25(27,28)29/h4-9,31H,10-12H2,1-3H3,(H,32,33).

What are the key properties of 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid?

5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid has a molecular weight of 477.45 g/mol, XLogP of 5.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluoro-3-methylphenyl)-9-hydroxy-4,4-dimethyl-1'-(trifluoromethyl)spiro[3H-pyrano[4,3-b]indole-1,3'-cyclobutane]-1'-carboxylic acid is sourced from PubChem (CID 166778898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).