5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C21H25N3 — CID 46208274

IUPAC5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILES[2H]C([2H])([2H])N1CCc2c(c3cc(C)ccc3n2C([2H])([2H])Cc2ccc(C)nc2)C1
InChIInChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3/i3D3,11D2
InChIKeyJNODQFNWMXFMEV-KGFHUCQESA-N
MW324.48 g/mol
LogP3.88
Rot. Bonds4

About 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 46208274) has the molecular formula C21H25N3 and a molecular weight of 324.48 g/mol. Its IUPAC name is 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID46208274
Molecular FormulaC21H25N3
Molecular Weight324.48 g/mol
Exact Mass324.24
IUPAC Name5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILES[2H]C([2H])([2H])N1CCc2c(c3cc(C)ccc3n2C([2H])([2H])Cc2ccc(C)nc2)C1
InChIInChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3/i3D3,11D2
InChIKeyJNODQFNWMXFMEV-KGFHUCQESA-N
XLogP3.88
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 53.88
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

2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
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
1,1,3,3,4,4-hexadeuterio-2,8-dimethyl-5-[1,1,2,2-tetradeuterio-2-[6-(trideuteriomethyl)-3-pyridinyl]ethyl]pyrido[4,3-b]indole
CID 46220416
1,1,3,3,4,4-hexadeuterio-5-[2,2-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)pyrido[4,3-b]indole
CID 46218651
5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46208642
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
7-chloro-2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 68715484
1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole
CID 46218765
1,1,3,3,4,4-hexadeuterio-5-[2,2-dideuterio-2-[6-(trideuteriomethyl)-3-pyridinyl]ethyl]-8-methyl-2-(trideuteriomethyl)pyrido[4,3-b]indole
CID 46220307
4-[9-methyl-6-[2-(6-methyl-3-pyridinyl)ethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-3-yl]butan-1-ol
CID 59368223

Frequently Asked Questions

What is the IUPAC name of 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 46208274) is 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is [2H]C([2H])([2H])N1CCc2c(c3cc(C)ccc3n2C([2H])([2H])Cc2ccc(C)nc2)C1.
What is the InChIKey of 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JNODQFNWMXFMEV-KGFHUCQESA-N. The full InChI is InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3/i3D3,11D2.
What are the key properties of 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 324.48 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1-dideuterio-2-(6-methyl-3-pyridinyl)ethyl]-8-methyl-2-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 46208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).