2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane

C27H36FN3 — CID 161420871

About 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane

2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane (PubChem CID 161420871) has the molecular formula C27H36FN3 and a molecular weight of 421.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane
• PubChem CID: 161420871
• Molecular Formula: C27H36FN3
• Molecular Weight: 421.60 g/mol
• Exact Mass: 421.29
• IUPAC Name: 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane
• SMILES: C.Cc1ccc2c(c1)c1c(n2CC(C)(c2ccc(F)cc2)N(C)C)CCN2CCCC12
• InChI: InChI=1S/C26H32FN3.CH4/c1-18-7-12-22-21(16-18)25-23-6-5-14-29(23)15-13-24(25)30(22)17-26(2,28(3)4)19-8-10-20(27)11-9-19;/h7-12,16,23H,5-6,13-15,17H2,1-4H3;1H4
• InChIKey: VWSINJOWSOCANB-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.60
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
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 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane?

The IUPAC name of 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane (CID 161420871) is 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane.

What is the SMILES notation for 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane?

The canonical SMILES for 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane is C.Cc1ccc2c(c1)c1c(n2CC(C)(c2ccc(F)cc2)N(C)C)CCN2CCCC12.

What is the InChIKey of 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane?

The InChIKey is VWSINJOWSOCANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3.CH4/c1-18-7-12-22-21(16-18)25-23-6-5-14-29(23)15-13-24(25)30(22)17-26(2,28(3)4)19-8-10-20(27)11-9-19;/h7-12,16,23H,5-6,13-15,17H2,1-4H3;1H4.

What are the key properties of 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane?

2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane has a molecular weight of 421.60 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N,N-dimethyl-1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)propan-2-amine;methane is sourced from PubChem (CID 161420871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).