4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile

C17H17N3O — CID 155682962

IUPAC4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile
SMILES[2H]COc1ccc2c3ccnc(C)c3n(CCCC#N)c2c1
InChIInChI=1S/C17H17N3O/c1-12-17-15(7-9-19-12)14-6-5-13(21-2)11-16(14)20(17)10-4-3-8-18/h5-7,9,11H,3-4,10H2,1-2H3/i2D
InChIKeyVULVTZBPRPOIJE-VMNATFBRSA-N
MW280.35 g/mol
LogP3.81
Rot. Bonds5

About 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile

4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile (PubChem CID 155682962) has the molecular formula C17H17N3O and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile.

Molecular Properties

Compound Name4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile
PubChem CID155682962
Molecular FormulaC17H17N3O
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile
SMILES[2H]COc1ccc2c3ccnc(C)c3n(CCCC#N)c2c1
InChIInChI=1S/C17H17N3O/c1-12-17-15(7-9-19-12)14-6-5-13(21-2)11-16(14)20(17)10-4-3-8-18/h5-7,9,11H,3-4,10H2,1-2H3/i2D
InChIKeyVULVTZBPRPOIJE-VMNATFBRSA-N
XLogP3.81
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile?
The IUPAC name of 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile (CID 155682962) is 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile.
What is the SMILES notation for 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile?
The canonical SMILES for 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile is [2H]COc1ccc2c3ccnc(C)c3n(CCCC#N)c2c1.
What is the InChIKey of 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile?
The InChIKey is VULVTZBPRPOIJE-VMNATFBRSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-17-15(7-9-19-12)14-6-5-13(21-2)11-16(14)20(17)10-4-3-8-18/h5-7,9,11H,3-4,10H2,1-2H3/i2D.
What are the key properties of 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile?
4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile has a molecular weight of 280.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(deuteriomethoxy)-1-methylpyrido[3,4-b]indol-9-yl]butanenitrile is sourced from PubChem (CID 155682962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).