6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane

C30H35FN4O — CID 170951197

About 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane

6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 170951197) has the molecular formula C30H35FN4O and a molecular weight of 486.64 g/mol. Its IUPAC name is 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane
• PubChem CID: 170951197
• Molecular Formula: C30H35FN4O
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.28
• IUPAC Name: 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3[nH]c(CN4CC5(COC5)C4)cc3c2)N1CC(C)(C)F
• InChI: InChI=1S/C30H35FN4O/c1-19-10-24-23-6-4-5-7-26(23)33-27(24)28(35(19)14-29(2,3)31)20-8-9-25-21(11-20)12-22(32-25)13-34-15-30(16-34)17-36-18-30/h4-9,11-12,19,28,32-33H,10,13-18H2,1-3H3/t19-,28-/m1/s1
• InChIKey: MNZHJCRVLIUZSH-WHLCRQNOSA-N
• XLogP: 5.57
• TPSA: 47.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
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 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane?

The IUPAC name of 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane (CID 170951197) is 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane.

What is the SMILES notation for 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane?

The canonical SMILES for 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3[nH]c(CN4CC5(COC5)C4)cc3c2)N1CC(C)(C)F.

What is the InChIKey of 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane?

The InChIKey is MNZHJCRVLIUZSH-WHLCRQNOSA-N. The full InChI is InChI=1S/C30H35FN4O/c1-19-10-24-23-6-4-5-7-26(23)33-27(24)28(35(19)14-29(2,3)31)20-8-9-25-21(11-20)12-22(32-25)13-34-15-30(16-34)17-36-18-30/h4-9,11-12,19,28,32-33H,10,13-18H2,1-3H3/t19-,28-/m1/s1.

What are the key properties of 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane?

6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 486.64 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-1H-indol-2-yl]methyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 170951197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).