NBBCC   Click here for help

GtoPdb Ligand ID: 2374

Synonyms: n-butyl-β-carboline-3-carboxylate | n-butyl-beta-carboline-3-carboxylate
Compound class: Synthetic organic
Comment: This compound is represented on ChEMBL by the entry CHEMBL148296 which shows the double bonds in different positions.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 54.98
Molecular weight 268.12
XLogP 3.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2
Isomeric SMILES CCCCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2
InChI InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3
InChI Key WGNGIELOOKACSB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
butyl 9H-pyrido[5,4-b]indole-3-carboxylate
Synonyms Click here for help
n-butyl-β-carboline-3-carboxylate | n-butyl-beta-carboline-3-carboxylate
Database Links Click here for help
BindingDB Ligand 50027661
CAS Registry No. 84454-35-3
GtoPdb PubChem SID 135650693
PubChem CID 128618
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Tocris
β-CCB
Cat. No. 0405