(1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C32H32FNO3 — CID 58379765

About (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

(1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 58379765) has the molecular formula C32H32FNO3 and a molecular weight of 497.61 g/mol. Its IUPAC name is (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 58379765
• Molecular Formula: C32H32FNO3
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.24
• IUPAC Name: (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• SMILES: C=CC1(c2cc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)ccc2-c2cc(C)ncc2F)CCCC1
• InChI: InChI=1S/C32H32FNO3/c1-3-31(11-4-5-12-31)27-15-21(6-9-24(27)25-14-20(2)34-18-29(25)33)19-37-23-8-7-22-10-13-32(26(22)16-23)17-28(32)30(35)36/h3,6-9,14-16,18,28H,1,4-5,10-13,17,19H2,2H3,(H,35,36)/t28-,32-/m0/s1
• InChIKey: PSWFPHLNCYDUBD-IUDBTDONSA-N
• XLogP: 7.06
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 58379765) is (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is C=CC1(c2cc(COc3ccc4c(c3)[C@]3(CC4)C[C@H]3C(=O)O)ccc2-c2cc(C)ncc2F)CCCC1.

What is the InChIKey of (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is PSWFPHLNCYDUBD-IUDBTDONSA-N. The full InChI is InChI=1S/C32H32FNO3/c1-3-31(11-4-5-12-31)27-15-21(6-9-24(27)25-14-20(2)34-18-29(25)33)19-37-23-8-7-22-10-13-32(26(22)16-23)17-28(32)30(35)36/h3,6-9,14-16,18,28H,1,4-5,10-13,17,19H2,2H3,(H,35,36)/t28-,32-/m0/s1.

What are the key properties of (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

(1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 497.61 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,3R)-5-[[3-(1-ethenylcyclopentyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 58379765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).