5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole

• ChemBase ID: 4484
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1cccn1CCOc1ccc2c(c1)cc[nH]2
• Canonical SMILES: c1[nH]c2c(c1)cc(cc2)OCCn1cccc1
• InChI: InChI=1S/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2
• InChIKey: NSZDJRLPCLOQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole
• IUPAC Traditional name: 5-[2-(pyrrol-1-yl)ethoxy]-1H-indole
• Synonyms: 5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole

Database IDs

• PubChem SID: 160967916; 99443299
• PubChem CID: 44129621

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.755615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0196176
• LogD (pH = 7.4): 3.0196176
• Log P: 3.0196176
• Molar Refractivity: 67.3522 cm^3
• Polarizability: 27.159262 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.3
• LOG S: -2.9
• Solubility (Water): 2.88e-01 g/l

DETAILS

DrugBank - DB06828

Drug information: experimental