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

C21H25N3 — CID 46208642

IUPAC5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILES[2H]c1cc(C([2H])([2H])[2H])ncc1CCn1c2c(c3cc(C([2H])([2H])[2H])ccc31)CN(C)CC2
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/i1D3,2D3,6D
InChIKeyJNODQFNWMXFMEV-NWOXSKRJSA-N
MW326.49 g/mol
LogP3.88
Rot. Bonds5

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

5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 46208642) has the molecular formula C21H25N3 and a molecular weight of 326.49 g/mol. Its IUPAC name is 5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID46208642
Molecular FormulaC21H25N3
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILES[2H]c1cc(C([2H])([2H])[2H])ncc1CCn1c2c(c3cc(C([2H])([2H])[2H])ccc31)CN(C)CC2
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/i1D3,2D3,6D
InChIKeyJNODQFNWMXFMEV-NWOXSKRJSA-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 ≤ 500326.49
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 46208642) is 5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is [2H]c1cc(C([2H])([2H])[2H])ncc1CCn1c2c(c3cc(C([2H])([2H])[2H])ccc31)CN(C)CC2.
What is the InChIKey of 5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is JNODQFNWMXFMEV-NWOXSKRJSA-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/i1D3,2D3,6D.
What are the key properties of 5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 326.49 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 5-[2-[4-deuterio-6-(trideuteriomethyl)-3-pyridinyl]ethyl]-2-methyl-8-(trideuteriomethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 46208642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).