8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

C15H20N2O — CID 154694313

IUPAC8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCOc1ccc2c3c(n(C)c2c1)CCN(C)CC3
InChIInChI=1S/C15H20N2O/c1-16-8-6-13-12-5-4-11(18-3)10-15(12)17(2)14(13)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyGBPLGMMNHBMFAD-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.22
Rot. Bonds1

About 8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 154694313) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID154694313
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESCOc1ccc2c3c(n(C)c2c1)CCN(C)CC3
InChIInChI=1S/C15H20N2O/c1-16-8-6-13-12-5-4-11(18-3)10-15(12)17(2)14(13)7-9-16/h4-5,10H,6-9H2,1-3H3
InChIKeyGBPLGMMNHBMFAD-UHFFFAOYSA-N
XLogP2.22
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
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-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 154694313) is 8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is COc1ccc2c3c(n(C)c2c1)CCN(C)CC3.
What is the InChIKey of 8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is GBPLGMMNHBMFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-16-8-6-13-12-5-4-11(18-3)10-15(12)17(2)14(13)7-9-16/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 244.34 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 154694313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).