1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole

C14H18N2O — CID 168762152

IUPAC1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole
SMILES[2H]c1cc2c3c([nH]c2cc1OC)C([2H])([2H])CN(C([2H])([2H])[2H])CC3([2H])[2H]
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/i1D3,3D,5D2,6D2
InChIKeyFNGNYGCPNKZYOG-VUKKGCIHSA-N
MW238.36 g/mol
LogP2.21
Rot. Bonds2

About 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole

1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole (PubChem CID 168762152) has the molecular formula C14H18N2O and a molecular weight of 238.36 g/mol. Its IUPAC name is 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole.

Molecular Properties

Compound Name1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole
PubChem CID168762152
Molecular FormulaC14H18N2O
Molecular Weight238.36 g/mol
Exact Mass238.19
IUPAC Name1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole
SMILES[2H]c1cc2c3c([nH]c2cc1OC)C([2H])([2H])CN(C([2H])([2H])[2H])CC3([2H])[2H]
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/i1D3,3D,5D2,6D2
InChIKeyFNGNYGCPNKZYOG-VUKKGCIHSA-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 ≤ 500238.36
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'}

Analyze 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-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 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole?
The IUPAC name of 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole (CID 168762152) is 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole.
What is the SMILES notation for 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole?
The canonical SMILES for 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole is [2H]c1cc2c3c([nH]c2cc1OC)C([2H])([2H])CN(C([2H])([2H])[2H])CC3([2H])[2H].
What is the InChIKey of 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole?
The InChIKey is FNGNYGCPNKZYOG-VUKKGCIHSA-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/i1D3,3D,5D2,6D2.
What are the key properties of 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole?
1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole has a molecular weight of 238.36 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 1,1,5,5,9-pentadeuterio-8-methoxy-3-(trideuteriomethyl)-4,6-dihydro-2H-azepino[4,5-b]indole is sourced from PubChem (CID 168762152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).