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

C21H25N3 — CID 46218765

IUPAC1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole
SMILES[2H]C([2H])([2H])c1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C1([2H])[2H]
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/i1D3,3D3,9D2,10D2,14D2
InChIKeyJNODQFNWMXFMEV-QCELUETKSA-N
MW331.53 g/mol
LogP3.88
Rot. Bonds5

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

1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole (PubChem CID 46218765) has the molecular formula C21H25N3 and a molecular weight of 331.53 g/mol. Its IUPAC name is 1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole.

Molecular Properties

Compound Name1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole
PubChem CID46218765
Molecular FormulaC21H25N3
Molecular Weight331.53 g/mol
Exact Mass331.28
IUPAC Name1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole
SMILES[2H]C([2H])([2H])c1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C1([2H])[2H]
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/i1D3,3D3,9D2,10D2,14D2
InChIKeyJNODQFNWMXFMEV-QCELUETKSA-N
XLogP3.88
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.53
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

1,1,3,3,4,4,9-heptadeuterio-8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-2-(trideuteriomethyl)pyrido[4,3-b]indole
CID 46208643
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
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
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
2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;ethane
CID 143998170
5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 46208642
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
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
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
5-methyl-9-[2-(6-methyl-3-pyridinyl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 50923074
2,8-dimethyl-5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 25233338

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole?
The IUPAC name of 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) is 1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole.
What is the SMILES notation for 1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole?
The canonical SMILES for 1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole is [2H]C([2H])([2H])c1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C1([2H])[2H].
What is the InChIKey of 1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole?
The InChIKey is JNODQFNWMXFMEV-QCELUETKSA-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/i1D3,3D3,9D2,10D2,14D2.
What are the key properties of 1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole?
1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole has a molecular weight of 331.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,4,4-hexadeuterio-5-[2-(6-methyl-3-pyridinyl)ethyl]-2,8-bis(trideuteriomethyl)pyrido[4,3-b]indole is sourced from PubChem (CID 46218765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).