(1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C28H37F2N3O — CID 155475489

About (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 155475489) has the molecular formula C28H37F2N3O and a molecular weight of 469.62 g/mol. Its IUPAC name is (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 155475489
• Molecular Formula: C28H37F2N3O
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.29
• IUPAC Name: (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C2=CC=C(OCCN3CC(CF)C3)CC2)N1CC(C)(C)F
• InChI: InChI=1S/C28H37F2N3O/c1-19-14-24-23-6-4-5-7-25(23)31-26(24)27(33(19)18-28(2,3)30)21-8-10-22(11-9-21)34-13-12-32-16-20(15-29)17-32/h4-8,10,19-20,27,31H,9,11-18H2,1-3H3/t19-,27-/m1/s1
• InChIKey: WXYKDSAFDMMUKH-XHCCPWGMSA-N
• XLogP: 5.73
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 155475489) is (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](C2=CC=C(OCCN3CC(CF)C3)CC2)N1CC(C)(C)F.

What is the InChIKey of (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is WXYKDSAFDMMUKH-XHCCPWGMSA-N. The full InChI is InChI=1S/C28H37F2N3O/c1-19-14-24-23-6-4-5-7-25(23)31-26(24)27(33(19)18-28(2,3)30)21-8-10-22(11-9-21)34-13-12-32-16-20(15-29)17-32/h4-8,10,19-20,27,31H,9,11-18H2,1-3H3/t19-,27-/m1/s1.

What are the key properties of (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 469.62 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]cyclohexa-1,3-dien-1-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 155475489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).