3-fluoro-N-[2-[3-methyl-5-[(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

C26H31F4N3O — CID 135277197

IUPAC3-fluoro-N-[2-[3-methyl-5-[(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
SMILESCc1cc(OCCNCCCF)cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c1
InChIInChI=1S/C26H31F4N3O/c1-17-12-19(15-20(13-17)34-11-10-31-9-5-8-27)25-24-22(21-6-3-4-7-23(21)32-24)14-18(2)33(25)16-26(28,29)30/h3-4,6-7,12-13,15,18,25,31-32H,5,8-11,14,16H2,1-2H3/t18-,25-/m1/s1
InChIKeyHUUWWYUNNNZAAI-IQGLISFBSA-N
MW477.55 g/mol
LogP5.70
Rot. Bonds9

About 3-fluoro-N-[2-[3-methyl-5-[(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-[3-methyl-5-[(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 135277197) has the molecular formula C26H31F4N3O and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-fluoro-N-[2-[3-methyl-5-[(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-[3-methyl-5-[(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 CID135277197
Molecular FormulaC26H31F4N3O
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Name3-fluoro-N-[2-[3-methyl-5-[(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
SMILESCc1cc(OCCNCCCF)cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c1
InChIInChI=1S/C26H31F4N3O/c1-17-12-19(15-20(13-17)34-11-10-31-9-5-8-27)25-24-22(21-6-3-4-7-23(21)32-24)14-18(2)33(25)16-26(28,29)30/h3-4,6-7,12-13,15,18,25,31-32H,5,8-11,14,16H2,1-2H3/t18-,25-/m1/s1
InChIKeyHUUWWYUNNNZAAI-IQGLISFBSA-N
XLogP5.70
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.70
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-[3-methyl-5-[(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-[3-methyl-5-[(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 135277197) is 3-fluoro-N-[2-[3-methyl-5-[(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-[3-methyl-5-[(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-[3-methyl-5-[(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 Cc1cc(OCCNCCCF)cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)c1.
What is the InChIKey of 3-fluoro-N-[2-[3-methyl-5-[(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 HUUWWYUNNNZAAI-IQGLISFBSA-N. The full InChI is InChI=1S/C26H31F4N3O/c1-17-12-19(15-20(13-17)34-11-10-31-9-5-8-27)25-24-22(21-6-3-4-7-23(21)32-24)14-18(2)33(25)16-26(28,29)30/h3-4,6-7,12-13,15,18,25,31-32H,5,8-11,14,16H2,1-2H3/t18-,25-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[3-methyl-5-[(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-[3-methyl-5-[(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 477.55 g/mol, XLogP of 5.70, 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-[3-methyl-5-[(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 135277197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).