6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

C13H14N2O2 — CID 3138590

IUPAC6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CC(C)NC3=O
InChIInChI=1S/C13H14N2O2/c1-7-5-10-9-6-8(17-2)3-4-11(9)15-12(10)13(16)14-7/h3-4,6-7,15H,5H2,1-2H3,(H,14,16)
InChIKeyGIIZQNARHBSDFZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.85
Rot. Bonds1

About 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (PubChem CID 3138590) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
PubChem CID3138590
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CC(C)NC3=O
InChIInChI=1S/C13H14N2O2/c1-7-5-10-9-6-8(17-2)3-4-11(9)15-12(10)13(16)14-7/h3-4,6-7,15H,5H2,1-2H3,(H,14,16)
InChIKeyGIIZQNARHBSDFZ-UHFFFAOYSA-N
XLogP1.85
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.85
H-Bond Donors ≤ 52
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 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one (CID 3138590) is 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O.
What is the InChIKey of 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
The InChIKey is GIIZQNARHBSDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-7-5-10-9-6-8(17-2)3-4-11(9)15-12(10)13(16)14-7/h3-4,6-7,15H,5H2,1-2H3,(H,14,16).
What are the key properties of 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one?
6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one has a molecular weight of 230.27 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 3138590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).