(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C29H34F2N4 — CID 170951215

About (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170951215) has the molecular formula C29H34F2N4 and a molecular weight of 476.62 g/mol. Its IUPAC name is (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 170951215
• Molecular Formula: C29H34F2N4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.28
• IUPAC Name: (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-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](c2ccc3cc(CN4CC(CF)C4)[nH]c3c2)N1CC(C)(C)F
• InChI: InChI=1S/C29H34F2N4/c1-18-10-24-23-6-4-5-7-25(23)33-27(24)28(35(18)17-29(2,3)31)21-9-8-20-11-22(32-26(20)12-21)16-34-14-19(13-30)15-34/h4-9,11-12,18-19,28,32-33H,10,13-17H2,1-3H3/t18-,28-/m1/s1
• InChIKey: IVSHFJFCYHBDIN-KWMCUTETSA-N
• XLogP: 6.13
• TPSA: 38.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170951215) is (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-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-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-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](c2ccc3cc(CN4CC(CF)C4)[nH]c3c2)N1CC(C)(C)F.

What is the InChIKey of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is IVSHFJFCYHBDIN-KWMCUTETSA-N. The full InChI is InChI=1S/C29H34F2N4/c1-18-10-24-23-6-4-5-7-25(23)33-27(24)28(35(18)17-29(2,3)31)21-9-8-20-11-22(32-26(20)12-21)16-34-14-19(13-30)15-34/h4-9,11-12,18-19,28,32-33H,10,13-17H2,1-3H3/t18-,28-/m1/s1.

What are the key properties of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 476.62 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-6-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170951215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).