2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

C20H21ClF3N3 — CID 143825782

IUPAC2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2cccnc2)C1.Cl
InChIInChI=1S/C20H20F3N3.ClH/c1-25-9-7-19-17(13-25)16-11-15(20(21,22)23)4-5-18(16)26(19)10-6-14-3-2-8-24-12-14;/h2-5,8,11-12H,6-7,9-10,13H2,1H3;1H
InChIKeyVNWWLNNZYMPKSD-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.71
Rot. Bonds3

About 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride

2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (PubChem CID 143825782) has the molecular formula C20H21ClF3N3 and a molecular weight of 395.86 g/mol. Its IUPAC name is 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.

Molecular Properties

Compound Name2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
PubChem CID143825782
Molecular FormulaC20H21ClF3N3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Name2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
SMILESCN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2cccnc2)C1.Cl
InChIInChI=1S/C20H20F3N3.ClH/c1-25-9-7-19-17(13-25)16-11-15(20(21,22)23)4-5-18(16)26(19)10-6-14-3-2-8-24-12-14;/h2-5,8,11-12H,6-7,9-10,13H2,1H3;1H
InChIKeyVNWWLNNZYMPKSD-UHFFFAOYSA-N
XLogP4.71
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-2-methyl-5-(2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550833
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233338
8-fluoro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;dihydrochloride
CID 146061141
8-fluoro-2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 140550813
2,9-dimethyl-6-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
CID 58159614
2-tert-butyl-5-(2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-(2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;2-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 157215260
1-[8-(fluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
CID 71008309
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
8-methyl-2-piperidin-4-yl-5-(2-pyridin-3-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 58147125
2-methyl-5-(2-pyridin-4-ylethenyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 91037261
9-fluoro-2-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,3,4,5-tetrahydroazepino[4,3-b]indole;dihydrochloride
CID 146061138
2-[2-[2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-4-pyridinyl]ethanol
CID 123708976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The IUPAC name of 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride (CID 143825782) is 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride.
What is the SMILES notation for 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The canonical SMILES for 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2cccnc2)C1.Cl.
What is the InChIKey of 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
The InChIKey is VNWWLNNZYMPKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3.ClH/c1-25-9-7-19-17(13-25)16-11-15(20(21,22)23)4-5-18(16)26(19)10-6-14-3-2-8-24-12-14;/h2-5,8,11-12H,6-7,9-10,13H2,1H3;1H.
What are the key properties of 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride?
2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride has a molecular weight of 395.86 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-pyridin-3-ylethyl)-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride is sourced from PubChem (CID 143825782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).