1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one

C17H18N2O — CID 164575968

IUPAC1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one
SMILESCC(C)=CCc1cc2c(cc1=O)[nH]c1c(C)[nH]ccc12
InChIInChI=1S/C17H18N2O/c1-10(2)4-5-12-8-14-13-6-7-18-11(3)17(13)19-15(14)9-16(12)20/h4,6-9,18-19H,5H2,1-3H3
InChIKeyUXMCXLIUFIQXEQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.83
Rot. Bonds2

About 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one

1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one (PubChem CID 164575968) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one.

Molecular Properties

Compound Name1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one
PubChem CID164575968
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one
SMILESCC(C)=CCc1cc2c(cc1=O)[nH]c1c(C)[nH]ccc12
InChIInChI=1S/C17H18N2O/c1-10(2)4-5-12-8-14-13-6-7-18-11(3)17(13)19-15(14)9-16(12)20/h4,6-9,18-19H,5H2,1-3H3
InChIKeyUXMCXLIUFIQXEQ-UHFFFAOYSA-N
XLogP3.83
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one?
The IUPAC name of 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one (CID 164575968) is 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one.
What is the SMILES notation for 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one?
The canonical SMILES for 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one is CC(C)=CCc1cc2c(cc1=O)[nH]c1c(C)[nH]ccc12.
What is the InChIKey of 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one?
The InChIKey is UXMCXLIUFIQXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-10(2)4-5-12-8-14-13-6-7-18-11(3)17(13)19-15(14)9-16(12)20/h4,6-9,18-19H,5H2,1-3H3.
What are the key properties of 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one?
1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one has a molecular weight of 266.34 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methylbut-2-enyl)-2,9-dihydropyrido[3,4-b]indol-7-one is sourced from PubChem (CID 164575968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).