dimethyl(2-{3H,7H,8H,9H-pyrano[3,2-e]indol-1-yl}ethyl)amine

• ChemBase ID: 125143
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: CN(C)CCc1c[nH]c2ccc3OCCCc3c12
• Canonical SMILES: CN(CCc1c[nH]c2c1c1CCCOc1cc2)C
• InChI: InChI=1S/C15H20N2O/c1-17(2)8-7-11-10-16-13-5-6-14-12(15(11)13)4-3-9-18-14/h5-6,10,16H,3-4,7-9H2,1-2H3
• InChIKey: RMMYVKPVLLBYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{3H,7H,8H,9H-pyrano[3,2-e]indol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{3H,7H,8H,9H-pyrano[3,2-e]indol-1-yl}ethyl)amine
• Synonyms: 1-(2-Dimethylaminoethyl)dihydropyrano(3,2-e)indole

Database IDs

• CAS Number: 135360-97-3
• PubChem SID: 162219493
• PubChem CID: 15011385
• Wikipedia Title: 1-(2-Dimethylaminoethyl)dihydropyrano(3,2-e)indole

CALCULATED PROPERTIES

• Acid pKa: 17.8584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7763012
• LogD (pH = 7.4): 0.44101134
• Log P: 2.6288517
• Molar Refractivity: 74.816 cm^3
• Polarizability: 29.788279 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true