(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen

C29H38F2N4 — CID 170951144

About (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen

(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen (PubChem CID 170951144) has the molecular formula C29H38F2N4 and a molecular weight of 480.65 g/mol. Its IUPAC name is (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen.

Molecular Properties

• Compound Name: (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
• PubChem CID: 170951144
• Molecular Formula: C29H38F2N4
• Molecular Weight: 480.65 g/mol
• Exact Mass: 480.31
• IUPAC Name: (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3[nH]c(CN4CC(CF)C4)cc3c2)N1CC(C)(C)F.[H][H].[H][H]
• InChI: InChI=1S/C29H34F2N4.2H2/c1-18-10-24-23-6-4-5-7-26(23)33-27(24)28(35(18)17-29(2,3)31)20-8-9-25-21(11-20)12-22(32-25)16-34-14-19(13-30)15-34;;/h4-9,11-12,18-19,28,32-33H,10,13-17H2,1-3H3;2*1H/t18-,28-;;/m1../s1
• InChIKey: KBEPRNJAQWVPHH-LJCLTATASA-N
• XLogP: 6.63
• 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	480.65
LogP ≤ 5	6.63
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-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

The IUPAC name of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen (CID 170951144) is (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen.

What is the SMILES notation for (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

The canonical SMILES for (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3[nH]c(CN4CC(CF)C4)cc3c2)N1CC(C)(C)F.[H][H].[H][H].

What is the InChIKey of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

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

What are the key properties of (1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen?

(1R,3R)-1-[2-[[3-(fluoromethyl)azetidin-1-yl]methyl]-1H-indol-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen has a molecular weight of 480.65 g/mol, XLogP of 6.63, 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-5-yl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;molecular hydrogen is sourced from PubChem (CID 170951144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).