N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine

C25H28F5N3O — CID 145450317

About N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine

N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine (PubChem CID 145450317) has the molecular formula C25H28F5N3O and a molecular weight of 481.51 g/mol. Its IUPAC name is N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
• PubChem CID: 145450317
• Molecular Formula: C25H28F5N3O
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.22
• IUPAC Name: N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
• SMILES: FCCCNCCOc1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(F)CF)c(F)c1
• InChI: InChI=1S/C25H28F5N3O/c26-7-3-8-31-9-11-34-17-12-20(29)23(21(30)13-17)25-24-19(6-10-33(25)15-16(28)14-27)18-4-1-2-5-22(18)32-24/h1-2,4-5,12-13,16,25,31-32H,3,6-11,14-15H2
• InChIKey: OXBGOYIPZRZGQP-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 40.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

The IUPAC name of N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine (CID 145450317) is N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine.

What is the SMILES notation for N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

The canonical SMILES for N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine is FCCCNCCOc1cc(F)c(C2c3[nH]c4ccccc4c3CCN2CC(F)CF)c(F)c1.

What is the InChIKey of N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

The InChIKey is OXBGOYIPZRZGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N3O/c26-7-3-8-31-9-11-34-17-12-20(29)23(21(30)13-17)25-24-19(6-10-33(25)15-16(28)14-27)18-4-1-2-5-22(18)32-24/h1-2,4-5,12-13,16,25,31-32H,3,6-11,14-15H2.

What are the key properties of N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine?

N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine has a molecular weight of 481.51 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 145450317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).