8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C14H18N2O — CID 168762206

IUPAC8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILES[2H]C([2H])([2H])Oc1ccc2c3c([nH]c2c1)CCN(C([2H])([2H])[2H])CC3
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/i1D3,2D3
InChIKeyFNGNYGCPNKZYOG-WFGJKAKNSA-N
MW236.35 g/mol
LogP2.21
Rot. Bonds3

About 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 168762206) has the molecular formula C14H18N2O and a molecular weight of 236.35 g/mol. Its IUPAC name is 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID168762206
Molecular FormulaC14H18N2O
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILES[2H]C([2H])([2H])Oc1ccc2c3c([nH]c2c1)CCN(C([2H])([2H])[2H])CC3
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/i1D3,2D3
InChIKeyFNGNYGCPNKZYOG-WFGJKAKNSA-N
XLogP2.21
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
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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Frequently Asked Questions

What is the IUPAC name of 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 168762206) is 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is [2H]C([2H])([2H])Oc1ccc2c3c([nH]c2c1)CCN(C([2H])([2H])[2H])CC3.
What is the InChIKey of 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is FNGNYGCPNKZYOG-WFGJKAKNSA-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/i1D3,2D3.
What are the key properties of 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 236.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 168762206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).