2-[(1R,3S)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile

• ChemBase ID: 189037
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: [C@H]1(C([C@@H]1CC#N)(C)C)c1c([nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c([C@H]1[C@H](C1(C)C)CC#N)c([nH]2)C
• InChI: InChI=1S/C17H20N2O/c1-10-15(16-13(7-8-18)17(16,2)3)12-9-11(20-4)5-6-14(12)19-10/h5-6,9,13,16,19H,7H2,1-4H3/t13-,16-/m1/s1
• InChIKey: RCNKLBQKNZWORR-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile
• IUPAC Traditional name: 2-[(1R,3S)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile

Database IDs

• PubChem SID: 164244947
• PubChem CID: 7078687

CALCULATED PROPERTIES

• Acid pKa: 16.643038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9515421
• LogD (pH = 7.4): 2.9515421
• Log P: 2.9515421
• Molar Refractivity: 79.964 cm^3
• Polarizability: 31.842505 Å^3
• Polar Surface Area: 48.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds