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

C25H28F5N3O — CID 135343569

IUPAC3-fluoro-N-[2-[2-fluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2F)N1CC(F)(F)F
InChIInChI=1S/C25H28F5N3O/c1-16-14-19-17-6-2-3-8-20(17)32-23(19)24(33(16)15-25(28,29)30)18-7-4-9-21(22(18)27)34-13-12-31-11-5-10-26/h2-4,6-9,16,24,31-32H,5,10-15H2,1H3/t16-,24-/m1/s1
InChIKeyBPPHZYQGDXOLKS-VOIUYBSRSA-N
MW481.51 g/mol
LogP5.53
Rot. Bonds9

About 3-fluoro-N-[2-[2-fluoro-3-[(1R,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-3-[(1R,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 135343569) has the molecular formula C25H28F5N3O and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-fluoro-N-[2-[2-fluoro-3-[(1R,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 Name3-fluoro-N-[2-[2-fluoro-3-[(1R,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 CID135343569
Molecular FormulaC25H28F5N3O
Molecular Weight481.51 g/mol
Exact Mass481.22
IUPAC Name3-fluoro-N-[2-[2-fluoro-3-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
SMILESC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2F)N1CC(F)(F)F
InChIInChI=1S/C25H28F5N3O/c1-16-14-19-17-6-2-3-8-20(17)32-23(19)24(33(16)15-25(28,29)30)18-7-4-9-21(22(18)27)34-13-12-31-11-5-10-26/h2-4,6-9,16,24,31-32H,5,10-15H2,1H3/t16-,24-/m1/s1
InChIKeyBPPHZYQGDXOLKS-VOIUYBSRSA-N
XLogP5.53
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[2-fluoro-3-[(1R,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-3-[(1R,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 135343569) is 3-fluoro-N-[2-[2-fluoro-3-[(1R,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-3-[(1R,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-3-[(1R,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 C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2F)N1CC(F)(F)F.
What is the InChIKey of 3-fluoro-N-[2-[2-fluoro-3-[(1R,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 BPPHZYQGDXOLKS-VOIUYBSRSA-N. The full InChI is InChI=1S/C25H28F5N3O/c1-16-14-19-17-6-2-3-8-20(17)32-23(19)24(33(16)15-25(28,29)30)18-7-4-9-21(22(18)27)34-13-12-31-11-5-10-26/h2-4,6-9,16,24,31-32H,5,10-15H2,1H3/t16-,24-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[2-fluoro-3-[(1R,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-3-[(1R,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 481.51 g/mol, XLogP of 5.53, 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-3-[(1R,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 135343569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).