PXOPSMPILHIJGO-BIBXISHDSA-N

C₂₀H₁₈BrF₃N₂ — CID 134199620

About PXOPSMPILHIJGO-BIBXISHDSA-N

PXOPSMPILHIJGO-BIBXISHDSA-N (PubChem CID 134199620) has the molecular formula C₂₀H₁₈BrF₃N₂ and a molecular weight of 423.28 g/mol. Its IUPAC name is (1R,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: PXOPSMPILHIJGO-BIBXISHDSA-N
• PubChem CID: 134199620
• Molecular Formula: C₂₀H₁₈BrF₃N₂
• Molecular Weight: 423.28 g/mol
• Exact Mass: 422.06
• IUPAC Name: (1R,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Br)cc2F)N1CC(F)F
• InChI: InChI=1S/C20H18BrF3N2/c1-11-8-15-13-4-2-3-5-17(13)25-19(15)20(26(11)10-18(23)24)14-7-6-12(21)9-16(14)22/h2-7,9,11,18,20,25H,8,10H2,1H3/t11-,20-/m1/s1
• InChIKey: PXOPSMPILHIJGO-BIBXISHDSA-N
• XLogP: 5.67
• TPSA: 19.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.28
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PXOPSMPILHIJGO-BIBXISHDSA-N?

The IUPAC name of PXOPSMPILHIJGO-BIBXISHDSA-N (CID 134199620) is (1R,3R)-1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for PXOPSMPILHIJGO-BIBXISHDSA-N?

The canonical SMILES for PXOPSMPILHIJGO-BIBXISHDSA-N is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Br)cc2F)N1CC(F)F.

What is the InChIKey of PXOPSMPILHIJGO-BIBXISHDSA-N?

The InChIKey is PXOPSMPILHIJGO-BIBXISHDSA-N. The full InChI is InChI=1S/C20H18BrF3N2/c1-11-8-15-13-4-2-3-5-17(13)25-19(15)20(26(11)10-18(23)24)14-7-6-12(21)9-16(14)22/h2-7,9,11,18,20,25H,8,10H2,1H3/t11-,20-/m1/s1.

What are the key properties of PXOPSMPILHIJGO-BIBXISHDSA-N?

PXOPSMPILHIJGO-BIBXISHDSA-N has a molecular weight of 423.28 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for PXOPSMPILHIJGO-BIBXISHDSA-N is sourced from PubChem (CID 134199620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134199620 — identifiers, structure, computed properties (public domain)

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