2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

C21H22ClF4N3O — CID 71569642

IUPAC2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCCN1CCc2c(c3cc(OC(F)(F)F)ccc3n2CCc2cncc(F)c2)C1.Cl
InChIInChI=1S/C21H21F4N3O.ClH/c1-2-27-7-6-20-18(13-27)17-10-16(29-21(23,24)25)3-4-19(17)28(20)8-5-14-9-15(22)12-26-11-14;/h3-4,9-12H,2,5-8,13H2,1H3;1H
InChIKeyGMHBXDVEIBGYKJ-UHFFFAOYSA-N
MW443.87 g/mol
LogP5.12
Rot. Bonds5

About 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 71569642) has the molecular formula C21H22ClF4N3O and a molecular weight of 443.87 g/mol. Its IUPAC name is 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
PubChem CID71569642
Molecular FormulaC21H22ClF4N3O
Molecular Weight443.87 g/mol
Exact Mass443.14
IUPAC Name2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCCN1CCc2c(c3cc(OC(F)(F)F)ccc3n2CCc2cncc(F)c2)C1.Cl
InChIInChI=1S/C21H21F4N3O.ClH/c1-2-27-7-6-20-18(13-27)17-10-16(29-21(23,24)25)3-4-19(17)28(20)8-5-14-9-15(22)12-26-11-14;/h3-4,9-12H,2,5-8,13H2,1H3;1H
InChIKeyGMHBXDVEIBGYKJ-UHFFFAOYSA-N
XLogP5.12
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.87
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (CID 71569642) is 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is CCN1CCc2c(c3cc(OC(F)(F)F)ccc3n2CCc2cncc(F)c2)C1.Cl.
What is the InChIKey of 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is GMHBXDVEIBGYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O.ClH/c1-2-27-7-6-20-18(13-27)17-10-16(29-21(23,24)25)3-4-19(17)28(20)8-5-14-9-15(22)12-26-11-14;/h3-4,9-12H,2,5-8,13H2,1H3;1H.
What are the key properties of 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 443.87 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[2-(5-fluoro-3-pyridinyl)ethyl]-8-(trifluoromethoxy)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 71569642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).