(E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid

C26H28FNO2 — CID 148603901

About (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 148603901) has the molecular formula C26H28FNO2 and a molecular weight of 405.51 g/mol. Its IUPAC name is (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 148603901
• Molecular Formula: C26H28FNO2
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.21
• IUPAC Name: (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
• InChI: InChI=1S/C26H28FNO2/c1-17-14-22-21-7-5-4-6-20(21)15-23(22)25(28(17)16-26(2,3)27)19-11-8-18(9-12-19)10-13-24(29)30/h4-13,17,25H,14-16H2,1-3H3,(H,29,30)/b13-10+/t17-,25-/m1/s1
• InChIKey: NDAKXEDCKVHWMP-DMPFGEPASA-N
• XLogP: 5.68
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid (CID 148603901) is (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F.

What is the InChIKey of (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is NDAKXEDCKVHWMP-DMPFGEPASA-N. The full InChI is InChI=1S/C26H28FNO2/c1-17-14-22-21-7-5-4-6-20(21)15-23(22)25(28(17)16-26(2,3)27)19-11-8-18(9-12-19)10-13-24(29)30/h4-13,17,25H,14-16H2,1-3H3,(H,29,30)/b13-10+/t17-,25-/m1/s1.

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

(E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 405.51 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 148603901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).