5-methoxy-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase ID: 331964
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C17H22N2O3/c1-18-15-7-6-14(22-3)9-12(15)10-16(18)17(20)19-8-4-5-13(19)11-21-2/h6-7,9-10,13H,4-5,8,11H2,1-3H3/t13-/m0/s1
• InChIKey: VUQXUXUSFWZRNB-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC Traditional name: 5-methoxy-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1-methylindole
• Synonyms: 5-methoxy-2-{[(2S)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7745951
• LogD (pH = 7.4): 1.7745951
• Log P: 1.7745951
• Molar Refractivity: 85.5084 cm^3
• Polarizability: 33.65755 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.34
• LOG S: -3.01
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4