3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine

C26H30F5N3O — CID 142405363

About 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine

3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine (PubChem CID 142405363) has the molecular formula C26H30F5N3O and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
• PubChem CID: 142405363
• Molecular Formula: C26H30F5N3O
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.23
• IUPAC Name: 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
• SMILES: Cc1ccc(OCCNCCCF)c(F)c1C1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
• InChI: InChI=1S/C26H30F5N3O/c1-16-8-9-21(35-13-12-32-11-5-10-27)23(28)22(16)25-24-19(18-6-3-4-7-20(18)33-24)14-17(2)34(25)15-26(29,30)31/h3-4,6-9,17,25,32-33H,5,10-15H2,1-2H3/t17-,25?/m1/s1
• InChIKey: VDHHNYKYQYVKKQ-SMFUYQKNSA-N
• XLogP: 5.84
• TPSA: 40.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	5.84
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 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine?

The IUPAC name of 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine (CID 142405363) is 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine.

What is the SMILES notation for 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine?

The canonical SMILES for 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine is Cc1ccc(OCCNCCCF)c(F)c1C1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F.

What is the InChIKey of 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine?

The InChIKey is VDHHNYKYQYVKKQ-SMFUYQKNSA-N. The full InChI is InChI=1S/C26H30F5N3O/c1-16-8-9-21(35-13-12-32-11-5-10-27)23(28)22(16)25-24-19(18-6-3-4-7-20(18)33-24)14-17(2)34(25)15-26(29,30)31/h3-4,6-9,17,25,32-33H,5,10-15H2,1-2H3/t17-,25?/m1/s1.

What are the key properties of 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine?

3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine has a molecular weight of 495.54 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[2-fluoro-4-methyl-3-[(3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine is sourced from PubChem (CID 142405363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).