4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine

C17H21N3O — CID 54575586

IUPAC4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine
SMILESCOc1ccc2c3ccnc(C)c3n(CCCCN)c2c1
InChIInChI=1S/C17H21N3O/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,3-4,8,10,18H2,1-2H3
InChIKeyMDOYARWQQSWQJS-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.25
Rot. Bonds5

About 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine

4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine (PubChem CID 54575586) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine.

Molecular Properties

Compound Name4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine
PubChem CID54575586
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine
SMILESCOc1ccc2c3ccnc(C)c3n(CCCCN)c2c1
InChIInChI=1S/C17H21N3O/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,3-4,8,10,18H2,1-2H3
InChIKeyMDOYARWQQSWQJS-UHFFFAOYSA-N
XLogP3.25
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine?
The IUPAC name of 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine (CID 54575586) is 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine.
What is the SMILES notation for 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine?
The canonical SMILES for 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine is COc1ccc2c3ccnc(C)c3n(CCCCN)c2c1.
What is the InChIKey of 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine?
The InChIKey is MDOYARWQQSWQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/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,3-4,8,10,18H2,1-2H3.
What are the key properties of 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine?
4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine has a molecular weight of 283.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1-methylpyrido[3,4-b]indol-9-yl)butan-1-amine is sourced from PubChem (CID 54575586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).