(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid

C26H25F2NO3 — CID 158221259

About (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 158221259) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 158221259
• Molecular Formula: C26H25F2NO3
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.18
• IUPAC Name: (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
• SMILES: CC1CC2=C(Cc3ccccc32)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1COC1
• InChI: InChI=1S/C26H25F2NO3/c1-15-8-20-19-5-3-2-4-18(19)11-21(20)26(29(15)12-17-13-32-14-17)25-22(27)9-16(10-23(25)28)6-7-24(30)31/h2-7,9-10,15,17,26H,8,11-14H2,1H3,(H,30,31)/b7-6+
• InChIKey: GDGQXAODSQNITE-VOTSOKGWSA-N
• XLogP: 4.85
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (CID 158221259) is (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is CC1CC2=C(Cc3ccccc32)C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1COC1.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is GDGQXAODSQNITE-VOTSOKGWSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-15-8-20-19-5-3-2-4-18(19)11-21(20)26(29(15)12-17-13-32-14-17)25-22(27)9-16(10-23(25)28)6-7-24(30)31/h2-7,9-10,15,17,26H,8,11-14H2,1H3,(H,30,31)/b7-6+.

What are the key properties of (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 437.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[3-methyl-2-(oxetan-3-ylmethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 158221259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).