4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine

C19H25N3O — CID 54575647

IUPAC4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine
SMILESCOc1ccc2c3ccnc(C(C)C)c3n(CCCCN)c2c1
InChIInChI=1S/C19H25N3O/c1-13(2)18-19-16(8-10-21-18)15-7-6-14(23-3)12-17(15)22(19)11-5-4-9-20/h6-8,10,12-13H,4-5,9,11,20H2,1-3H3
InChIKeyJEMRYYAGGKBXIL-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.06
Rot. Bonds6

About 4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine

4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine (PubChem CID 54575647) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine.

Molecular Properties

Compound Name4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine
PubChem CID54575647
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine
SMILESCOc1ccc2c3ccnc(C(C)C)c3n(CCCCN)c2c1
InChIInChI=1S/C19H25N3O/c1-13(2)18-19-16(8-10-21-18)15-7-6-14(23-3)12-17(15)22(19)11-5-4-9-20/h6-8,10,12-13H,4-5,9,11,20H2,1-3H3
InChIKeyJEMRYYAGGKBXIL-UHFFFAOYSA-N
XLogP4.06
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.06
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-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine?
The IUPAC name of 4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine (CID 54575647) is 4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine.
What is the SMILES notation for 4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine?
The canonical SMILES for 4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine is COc1ccc2c3ccnc(C(C)C)c3n(CCCCN)c2c1.
What is the InChIKey of 4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine?
The InChIKey is JEMRYYAGGKBXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-13(2)18-19-16(8-10-21-18)15-7-6-14(23-3)12-17(15)22(19)11-5-4-9-20/h6-8,10,12-13H,4-5,9,11,20H2,1-3H3.
What are the key properties of 4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine?
4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine has a molecular weight of 311.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1-propan-2-ylpyrido[3,4-b]indol-9-yl)butan-1-amine is sourced from PubChem (CID 54575647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).