(1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H18BrF5N2O — CID 167202823

About (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

(1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 167202823) has the molecular formula C21H18BrF5N2O and a molecular weight of 489.28 g/mol. Its IUPAC name is (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 167202823
• Molecular Formula: C21H18BrF5N2O
• Molecular Weight: 489.28 g/mol
• Exact Mass: 488.05
• IUPAC Name: (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Br)cc2OC(F)F)N1CC(F)(F)F
• InChI: InChI=1S/C21H18BrF5N2O/c1-11-8-15-13-4-2-3-5-16(13)28-18(15)19(29(11)10-21(25,26)27)14-7-6-12(22)9-17(14)30-20(23)24/h2-7,9,11,19-20,28H,8,10H2,1H3/t11-,19-/m1/s1
• InChIKey: GAJQISQHYRUIJW-NSPYISDASA-N
• XLogP: 6.43
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.28
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
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-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 167202823) is (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Br)cc2OC(F)F)N1CC(F)(F)F.

What is the InChIKey of (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is GAJQISQHYRUIJW-NSPYISDASA-N. The full InChI is InChI=1S/C21H18BrF5N2O/c1-11-8-15-13-4-2-3-5-16(13)28-18(15)19(29(11)10-21(25,26)27)14-7-6-12(22)9-17(14)30-20(23)24/h2-7,9,11,19-20,28H,8,10H2,1H3/t11-,19-/m1/s1.

What are the key properties of (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?

(1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 489.28 g/mol, XLogP of 6.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R)-1-[4-bromo-2-(difluoromethoxy)phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 167202823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).