3-butoxy-9H-pyrido[3,4-b]indole

C15H16N2O — CID 4713436

IUPAC3-butoxy-9H-pyrido[3,4-b]indole
SMILESCCCCOc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C15H16N2O/c1-2-3-8-18-15-9-12-11-6-4-5-7-13(11)17-14(12)10-16-15/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeyUARMCWOWRLFTFP-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.89
Rot. Bonds4

About 3-butoxy-9H-pyrido[3,4-b]indole

3-butoxy-9H-pyrido[3,4-b]indole (PubChem CID 4713436) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-butoxy-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-butoxy-9H-pyrido[3,4-b]indole
PubChem CID4713436
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-butoxy-9H-pyrido[3,4-b]indole
SMILESCCCCOc1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C15H16N2O/c1-2-3-8-18-15-9-12-11-6-4-5-7-13(11)17-14(12)10-16-15/h4-7,9-10,17H,2-3,8H2,1H3
InChIKeyUARMCWOWRLFTFP-UHFFFAOYSA-N
XLogP3.89
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-butoxy-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-butoxy-9H-pyrido[3,4-b]indole (CID 4713436) is 3-butoxy-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-butoxy-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-butoxy-9H-pyrido[3,4-b]indole is CCCCOc1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of 3-butoxy-9H-pyrido[3,4-b]indole?
The InChIKey is UARMCWOWRLFTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-2-3-8-18-15-9-12-11-6-4-5-7-13(11)17-14(12)10-16-15/h4-7,9-10,17H,2-3,8H2,1H3.
What are the key properties of 3-butoxy-9H-pyrido[3,4-b]indole?
3-butoxy-9H-pyrido[3,4-b]indole has a molecular weight of 240.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 4713436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).