methyl (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-enoate

C27H30FNO2 — CID 159367180

About methyl (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-enoate

methyl (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-enoate (PubChem CID 159367180) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is methyl (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-enoate.

Molecular Properties

• Compound Name: methyl (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-enoate
• PubChem CID: 159367180
• Molecular Formula: C27H30FNO2
• Molecular Weight: 419.54 g/mol
• Exact Mass: 419.23
• IUPAC Name: methyl (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-enoate
• SMILES: COC(=O)/C=C/c1ccc([C@@H]2C3=C(C[C@@H](C)N2CC(C)(C)F)c2ccccc2C3)cc1
• InChI: InChI=1S/C27H30FNO2/c1-18-15-23-22-8-6-5-7-21(22)16-24(23)26(29(18)17-27(2,3)28)20-12-9-19(10-13-20)11-14-25(30)31-4/h5-14,18,26H,15-17H2,1-4H3/b14-11+/t18-,26-/m1/s1
• InChIKey: LJGVVUAOFPNUEZ-NXSRNGFQSA-N
• XLogP: 5.77
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
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 methyl (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-enoate?

The IUPAC name of methyl (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-enoate (CID 159367180) is methyl (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-enoate.

What is the SMILES notation for methyl (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-enoate?

The canonical SMILES for methyl (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-enoate is COC(=O)/C=C/c1ccc([C@@H]2C3=C(C[C@@H](C)N2CC(C)(C)F)c2ccccc2C3)cc1.

What is the InChIKey of methyl (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-enoate?

The InChIKey is LJGVVUAOFPNUEZ-NXSRNGFQSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-18-15-23-22-8-6-5-7-21(22)16-24(23)26(29(18)17-27(2,3)28)20-12-9-19(10-13-20)11-14-25(30)31-4/h5-14,18,26H,15-17H2,1-4H3/b14-11+/t18-,26-/m1/s1.

What are the key properties of methyl (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-enoate?

methyl (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-enoate has a molecular weight of 419.54 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (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-enoate is sourced from PubChem (CID 159367180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).