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

C16H19N3O — CID 54575645

IUPAC4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine
SMILESCOc1ccc2c3ccncc3n(CCCCN)c2c1
InChIInChI=1S/C16H19N3O/c1-20-12-4-5-13-14-6-8-18-11-16(14)19(15(13)10-12)9-3-2-7-17/h4-6,8,10-11H,2-3,7,9,17H2,1H3
InChIKeyHVQPRPBQJAJWRM-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.94
Rot. Bonds5

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

4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine (PubChem CID 54575645) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine.

Molecular Properties

Compound Name4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine
PubChem CID54575645
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine
SMILESCOc1ccc2c3ccncc3n(CCCCN)c2c1
InChIInChI=1S/C16H19N3O/c1-20-12-4-5-13-14-6-8-18-11-16(14)19(15(13)10-12)9-3-2-7-17/h4-6,8,10-11H,2-3,7,9,17H2,1H3
InChIKeyHVQPRPBQJAJWRM-UHFFFAOYSA-N
XLogP2.94
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.94
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-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine?
The IUPAC name of 4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine (CID 54575645) is 4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine.
What is the SMILES notation for 4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine?
The canonical SMILES for 4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine is COc1ccc2c3ccncc3n(CCCCN)c2c1.
What is the InChIKey of 4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine?
The InChIKey is HVQPRPBQJAJWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-20-12-4-5-13-14-6-8-18-11-16(14)19(15(13)10-12)9-3-2-7-17/h4-6,8,10-11H,2-3,7,9,17H2,1H3.
What are the key properties of 4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine?
4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine has a molecular weight of 269.35 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxypyrido[3,4-b]indol-9-yl)butan-1-amine is sourced from PubChem (CID 54575645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).