3-fluoro-N-[2-[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

C26H31F4N3O — CID 135343516

IUPAC3-fluoro-N-[2-[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)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C26H31F4N3O/c1-17-15-21-20-7-3-4-9-22(20)32-24(21)25(33(17)16-26(28,29)30)19-8-5-10-23(18(19)2)34-14-13-31-12-6-11-27/h3-5,7-10,17,25,31-32H,6,11-16H2,1-2H3/t17-,25-/m1/s1
InChIKeyGRTREOMLNXYRCK-CRICUBBOSA-N
MW477.55 g/mol
LogP5.70
Rot. Bonds9

About 3-fluoro-N-[2-[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-[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 135343516) has the molecular formula C26H31F4N3O and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-fluoro-N-[2-[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-[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 CID135343516
Molecular FormulaC26H31F4N3O
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Name3-fluoro-N-[2-[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)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C26H31F4N3O/c1-17-15-21-20-7-3-4-9-22(20)32-24(21)25(33(17)16-26(28,29)30)19-8-5-10-23(18(19)2)34-14-13-31-12-6-11-27/h3-5,7-10,17,25,31-32H,6,11-16H2,1-2H3/t17-,25-/m1/s1
InChIKeyGRTREOMLNXYRCK-CRICUBBOSA-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-[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-[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 135343516) is 3-fluoro-N-[2-[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-[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-[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)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of 3-fluoro-N-[2-[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 GRTREOMLNXYRCK-CRICUBBOSA-N. The full InChI is InChI=1S/C26H31F4N3O/c1-17-15-21-20-7-3-4-9-22(20)32-24(21)25(33(17)16-26(28,29)30)19-8-5-10-23(18(19)2)34-14-13-31-12-6-11-27/h3-5,7-10,17,25,31-32H,6,11-16H2,1-2H3/t17-,25-/m1/s1.
What are the key properties of 3-fluoro-N-[2-[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-[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 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-[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 135343516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).