1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine

• ChemBase ID: 126301
• Molecular Formular: C16H18N2OS
• Molecular Mass: 286.39192
• Monoisotopic Mass: 286.11398421
• SMILES: c1c2c([nH]cc2CC(C)N)ccc1OCc1cccs1
• Canonical SMILES: CC(Cc1c[nH]c2c1cc(OCc1cccs1)cc2)N
• InChI: InChI=1S/C16H18N2OS/c1-11(17)7-12-9-18-16-5-4-13(8-15(12)16)19-10-14-3-2-6-20-14/h2-6,8-9,11,18H,7,10,17H2,1H3
• InChIKey: ALFGDCNSEBJYSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine
• IUPAC Traditional name: 1-[5-(thiophen-2-ylmethoxy)-1H-indol-3-yl]propan-2-amine
• Synonyms: BW-723C86

Database IDs

• CAS Number: 160521-72-2
• PubChem SID: 162220640
• PubChem CID: 4284720
• Chemspider ID: 3491208
• Wikipedia Title: BW-723C86

CALCULATED PROPERTIES

• Acid pKa: 17.397675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36471376
• LogD (pH = 7.4): 0.9304809
• Log P: 3.3826957
• Molar Refractivity: 82.7574 cm^3
• Polarizability: 33.284737 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true