5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole

C14H18N2O — CID 168762190

IUPAC5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole
SMILES[2H]C1([2H])CN(C([2H])([2H])[2H])CCc2c1[nH]c1cc(OC)ccc21
InChIInChI=1S/C14H18N2O/c1-16-7-5-12-11-4-3-10(17-2)9-14(11)15-13(12)6-8-16/h3-4,9,15H,5-8H2,1-2H3/i1D3,6D2
InChIKeyFNGNYGCPNKZYOG-YRYIGFSMSA-N
MW235.34 g/mol
LogP2.21
Rot. Bonds2

About 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole

5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole (PubChem CID 168762190) has the molecular formula C14H18N2O and a molecular weight of 235.34 g/mol. Its IUPAC name is 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole
PubChem CID168762190
Molecular FormulaC14H18N2O
Molecular Weight235.34 g/mol
Exact Mass235.17
IUPAC Name5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole
SMILES[2H]C1([2H])CN(C([2H])([2H])[2H])CCc2c1[nH]c1cc(OC)ccc21
InChIInChI=1S/C14H18N2O/c1-16-7-5-12-11-4-3-10(17-2)9-14(11)15-13(12)6-8-16/h3-4,9,15H,5-8H2,1-2H3/i1D3,6D2
InChIKeyFNGNYGCPNKZYOG-YRYIGFSMSA-N
XLogP2.21
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168762206
1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole
CID 168762152
methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 144820979
8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168762179
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402
10-methoxy-4,6,7,12-tetrahydro-3H-indolo[2,3-a]quinolizin-2-one
CID 10890876
7-methoxy-1,2,3,5-tetrahydrocyclopenta[c]quinolin-4-one
CID 22462438
7-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
CID 87746150
3-methoxy-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]quinolin-12-one
CID 53362916
triethyl-(3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-8-yl)silane
CID 168762229
8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
CID 154694313
7-methoxy-2-methyl-1H-quinazoline-4-thione
CID 3715299

Frequently Asked Questions

What is the IUPAC name of 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole (CID 168762190) is 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole is [2H]C1([2H])CN(C([2H])([2H])[2H])CCc2c1[nH]c1cc(OC)ccc21.
What is the InChIKey of 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole?
The InChIKey is FNGNYGCPNKZYOG-YRYIGFSMSA-N. The full InChI is InChI=1S/C14H18N2O/c1-16-7-5-12-11-4-3-10(17-2)9-14(11)15-13(12)6-8-16/h3-4,9,15H,5-8H2,1-2H3/i1D3,6D2.
What are the key properties of 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole?
5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole has a molecular weight of 235.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 168762190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).