(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C24H31FN2 — CID 131979212

About (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 131979212) has the molecular formula C24H31FN2 and a molecular weight of 366.52 g/mol. Its IUPAC name is (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 131979212
• Molecular Formula: C24H31FN2
• Molecular Weight: 366.52 g/mol
• Exact Mass: 366.25
• IUPAC Name: (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C/C=C/C12CC([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)(C1)C2
• InChI: InChI=1S/C24H31FN2/c1-5-10-23-12-24(13-23,14-23)21-20-18(17-8-6-7-9-19(17)26-20)11-16(2)27(21)15-22(3,4)25/h5-10,16,21,26H,11-15H2,1-4H3/b10-5+/t16-,21+,23?,24?/m1/s1
• InChIKey: BCOBQMBOYZAKNS-JSZKLIESSA-N
• XLogP: 5.95
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.52
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 131979212) is (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is C/C=C/C12CC([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)(C1)C2.

What is the InChIKey of (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is BCOBQMBOYZAKNS-JSZKLIESSA-N. The full InChI is InChI=1S/C24H31FN2/c1-5-10-23-12-24(13-23,14-23)21-20-18(17-8-6-7-9-19(17)26-20)11-16(2)27(21)15-22(3,4)25/h5-10,16,21,26H,11-15H2,1-4H3/b10-5+/t16-,21+,23?,24?/m1/s1.

What are the key properties of (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 366.52 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-[3-[(E)-prop-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 131979212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).