(1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H40FN3O — CID 160584337

About (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 160584337) has the molecular formula C30H40FN3O and a molecular weight of 477.67 g/mol. Its IUPAC name is (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 160584337
• Molecular Formula: C30H40FN3O
• Molecular Weight: 477.67 g/mol
• Exact Mass: 477.32
• IUPAC Name: (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC[C@@H]1CCN(CCOc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)cc2)C1
• InChI: InChI=1S/C30H40FN3O/c1-5-22-14-15-33(19-22)16-17-35-24-12-10-23(11-13-24)29-28-26(25-8-6-7-9-27(25)32-28)18-21(2)34(29)20-30(3,4)31/h6-13,21-22,29,32H,5,14-20H2,1-4H3/t21-,22-,29-/m1/s1
• InChIKey: JUCZIELXJBWEGQ-IEOSBIPESA-N
• XLogP: 6.36
• TPSA: 31.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.67
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
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 (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 160584337) is (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-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-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC[C@@H]1CCN(CCOc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)cc2)C1.

What is the InChIKey of (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is JUCZIELXJBWEGQ-IEOSBIPESA-N. The full InChI is InChI=1S/C30H40FN3O/c1-5-22-14-15-33(19-22)16-17-35-24-12-10-23(11-13-24)29-28-26(25-8-6-7-9-27(25)32-28)18-21(2)34(29)20-30(3,4)31/h6-13,21-22,29,32H,5,14-20H2,1-4H3/t21-,22-,29-/m1/s1.

What are the key properties of (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 477.67 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 160584337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).