3-fluoro-N-[2-[4-fluoro-2-methyl-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

C26H30F5N3O — CID 135277105

IUPAC3-fluoro-N-[2-[4-fluoro-2-methyl-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
SMILESCc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C26H30F5N3O/c1-16-14-19-18-6-3-4-7-21(18)33-24(19)25(34(16)15-26(29,30)31)23-17(2)22(9-8-20(23)28)35-13-12-32-11-5-10-27/h3-4,6-9,16,25,32-33H,5,10-15H2,1-2H3/t16-,25-/m1/s1
InChIKeyMLFYCSZCDRJXFS-PUAOIOHZSA-N
MW495.54 g/mol
LogP5.84
Rot. Bonds9

About 3-fluoro-N-[2-[4-fluoro-2-methyl-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-[4-fluoro-2-methyl-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 135277105) has the molecular formula C26H30F5N3O and a molecular weight of 495.54 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-fluoro-2-methyl-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-[4-fluoro-2-methyl-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 CID135277105
Molecular FormulaC26H30F5N3O
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Name3-fluoro-N-[2-[4-fluoro-2-methyl-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
SMILESCc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C26H30F5N3O/c1-16-14-19-18-6-3-4-7-21(18)33-24(19)25(34(16)15-26(29,30)31)23-17(2)22(9-8-20(23)28)35-13-12-32-11-5-10-27/h3-4,6-9,16,25,32-33H,5,10-15H2,1-2H3/t16-,25-/m1/s1
InChIKeyMLFYCSZCDRJXFS-PUAOIOHZSA-N
XLogP5.84
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.84
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-[4-fluoro-2-methyl-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-[4-fluoro-2-methyl-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 135277105) is 3-fluoro-N-[2-[4-fluoro-2-methyl-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-[4-fluoro-2-methyl-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-[4-fluoro-2-methyl-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 Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of 3-fluoro-N-[2-[4-fluoro-2-methyl-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 MLFYCSZCDRJXFS-PUAOIOHZSA-N. The full InChI is InChI=1S/C26H30F5N3O/c1-16-14-19-18-6-3-4-7-21(18)33-24(19)25(34(16)15-26(29,30)31)23-17(2)22(9-8-20(23)28)35-13-12-32-11-5-10-27/h3-4,6-9,16,25,32-33H,5,10-15H2,1-2H3/t16-,25-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[4-fluoro-2-methyl-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-[4-fluoro-2-methyl-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 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-[4-fluoro-2-methyl-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 135277105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).