3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine

C23H26F4N4O — CID 155032418

IUPAC3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine
SMILESFCCCNCCOc1cccc(C2c3[nH]c4ccccc4c3CCN2CC(F)(F)F)n1
InChIInChI=1S/C23H26F4N4O/c24-10-4-11-28-12-14-32-20-8-3-7-19(29-20)22-21-17(9-13-31(22)15-23(25,26)27)16-5-1-2-6-18(16)30-21/h1-3,5-8,22,28,30H,4,9-15H2
InChIKeyDDDNNHALDJVLDM-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.40
Rot. Bonds9

About 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine

3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine (PubChem CID 155032418) has the molecular formula C23H26F4N4O and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine
PubChem CID155032418
Molecular FormulaC23H26F4N4O
Molecular Weight450.48 g/mol
Exact Mass450.20
IUPAC Name3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine
SMILESFCCCNCCOc1cccc(C2c3[nH]c4ccccc4c3CCN2CC(F)(F)F)n1
InChIInChI=1S/C23H26F4N4O/c24-10-4-11-28-12-14-32-20-8-3-7-19(29-20)22-21-17(9-13-31(22)15-23(25,26)27)16-5-1-2-6-18(16)30-21/h1-3,5-8,22,28,30H,4,9-15H2
InChIKeyDDDNNHALDJVLDM-UHFFFAOYSA-N
XLogP4.40
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine with MolForge

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Related Compounds

N-(3-fluoropropyl)-N'-[4-methoxy-3-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]ethane-1,2-diamine
CID 155032559
N-[2-[4-[2-(2,3-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
CID 145450317
N-[2-[3-[(1R)-3,3-dimethyl-2-(2,2,2-trifluoroethyl)-4,9-dihydro-1H-pyrido[3,4-b]indol-1-yl]-2,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
CID 146208771
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
N-[2-[4-[(1R,3R)-2-(2,2-difluoro-3-methoxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]ethyl]-3-fluoropropan-1-amine
CID 134192607
2,2-difluoro-3-[(1R)-6-fluoro-1-[2-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-6-methoxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
CID 135277059
N-[2-[[2-[(1S,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-fluoro-4-pyridinyl]oxy]ethyl]-3-fluoropropan-1-amine
CID 135277080
1-(6-methyl-2-pyridinyl)-2-(quinoxalin-5-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207763
3-[(1R,3R)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
CID 135263219
(1R)-2-methyl-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 29002297
2-[2-[5-[4-[(1R)-2-(2,2-difluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenoxy]pentoxy]ethoxy]acetic acid
CID 138726880
3-fluoro-N-[2-[3-fluoro-4-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethyl]propan-1-amine
CID 134199579

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine (CID 155032418) is 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine is FCCCNCCOc1cccc(C2c3[nH]c4ccccc4c3CCN2CC(F)(F)F)n1.
What is the InChIKey of 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine?
The InChIKey is DDDNNHALDJVLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O/c24-10-4-11-28-12-14-32-20-8-3-7-19(29-20)22-21-17(9-13-31(22)15-23(25,26)27)16-5-1-2-6-18(16)30-21/h1-3,5-8,22,28,30H,4,9-15H2.
What are the key properties of 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine?
3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine has a molecular weight of 450.48 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[6-[2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]oxy]ethyl]propan-1-amine is sourced from PubChem (CID 155032418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).