2-[(1R,3S)-3-(7-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile

• ChemBase ID: 189255
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: [C@H]1(C([C@@H]1CC#N)(C)C)c1c([nH]c2c1cccc2OC)C
• Canonical SMILES: COc1cccc2c1[nH]c(c2[C@H]1[C@H](C1(C)C)CC#N)C
• InChI: InChI=1S/C17H20N2O/c1-10-14(15-12(8-9-18)17(15,2)3)11-6-5-7-13(20-4)16(11)19-10/h5-7,12,15,19H,8H2,1-4H3/t12-,15-/m1/s1
• InChIKey: CDGSZIIETZIYDA-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S)-3-(7-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile
• IUPAC Traditional name: 2-[(1R,3S)-3-(7-methoxy-2-methyl-1H-indol-3-yl)-2,2-dimethylcyclopropyl]acetonitrile

Database IDs

• PubChem SID: 164245165
• PubChem CID: 7078796

CALCULATED PROPERTIES

• Acid pKa: 15.46832
• 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: 31.848846 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