2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one

C21H20N2O3 — CID 44563313

IUPAC2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one
SMILESCOc1cc2c3ccn(Cc4ccccc4)c(=O)c3n(C)c2cc1OC
InChIInChI=1S/C21H20N2O3/c1-22-17-12-19(26-3)18(25-2)11-16(17)15-9-10-23(21(24)20(15)22)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeySDRQACIQEKQNSQ-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.56
Rot. Bonds4

About 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one

2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one (PubChem CID 44563313) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one
PubChem CID44563313
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one
SMILESCOc1cc2c3ccn(Cc4ccccc4)c(=O)c3n(C)c2cc1OC
InChIInChI=1S/C21H20N2O3/c1-22-17-12-19(26-3)18(25-2)11-16(17)15-9-10-23(21(24)20(15)22)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeySDRQACIQEKQNSQ-UHFFFAOYSA-N
XLogP3.56
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one?
The IUPAC name of 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one (CID 44563313) is 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one.
What is the SMILES notation for 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one?
The canonical SMILES for 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one is COc1cc2c3ccn(Cc4ccccc4)c(=O)c3n(C)c2cc1OC.
What is the InChIKey of 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one?
The InChIKey is SDRQACIQEKQNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-22-17-12-19(26-3)18(25-2)11-16(17)15-9-10-23(21(24)20(15)22)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one?
2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one has a molecular weight of 348.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6,7-dimethoxy-9-methylpyrido[3,4-b]indol-1-one is sourced from PubChem (CID 44563313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).