9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one

C16H18N2O — CID 23358957

IUPAC9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one
SMILESCCCCn1c2cc(=O)ccc2c2cc[nH]c(C)c21
InChIInChI=1S/C16H18N2O/c1-3-4-9-18-15-10-12(19)5-6-13(15)14-7-8-17-11(2)16(14)18/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyUBKNIVKZSXMXRM-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.59
Rot. Bonds3

About 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one

9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one (PubChem CID 23358957) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

Compound Name9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one
PubChem CID23358957
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one
SMILESCCCCn1c2cc(=O)ccc2c2cc[nH]c(C)c21
InChIInChI=1S/C16H18N2O/c1-3-4-9-18-15-10-12(19)5-6-13(15)14-7-8-17-11(2)16(14)18/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyUBKNIVKZSXMXRM-UHFFFAOYSA-N
XLogP3.59
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one?
The IUPAC name of 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one (CID 23358957) is 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one.
What is the SMILES notation for 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one?
The canonical SMILES for 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one is CCCCn1c2cc(=O)ccc2c2cc[nH]c(C)c21.
What is the InChIKey of 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one?
The InChIKey is UBKNIVKZSXMXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-3-4-9-18-15-10-12(19)5-6-13(15)14-7-8-17-11(2)16(14)18/h5-8,10,17H,3-4,9H2,1-2H3.
What are the key properties of 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one?
9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 254.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-1-methyl-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 23358957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).