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

C16H22N2OS — CID 168762179

IUPAC8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)CCN(CCSC)CC3
InChIInChI=1S/C16H22N2OS/c1-19-12-3-4-13-14-5-7-18(9-10-20-2)8-6-15(14)17-16(13)11-12/h3-4,11,17H,5-10H2,1-2H3
InChIKeyWKTPUCXZZIRFPC-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.94
Rot. Bonds4

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

8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 168762179) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID168762179
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESCOc1ccc2c3c([nH]c2c1)CCN(CCSC)CC3
InChIInChI=1S/C16H22N2OS/c1-19-12-3-4-13-14-5-7-18(9-10-20-2)8-6-15(14)17-16(13)11-12/h3-4,11,17H,5-10H2,1-2H3
InChIKeyWKTPUCXZZIRFPC-UHFFFAOYSA-N
XLogP2.94
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 168762179) is 8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is COc1ccc2c3c([nH]c2c1)CCN(CCSC)CC3.
What is the InChIKey of 8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is WKTPUCXZZIRFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-19-12-3-4-13-14-5-7-18(9-10-20-2)8-6-15(14)17-16(13)11-12/h3-4,11,17H,5-10H2,1-2H3.
What are the key properties of 8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 290.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 168762179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).