4-chloro-2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase ID: 326620
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)cc2c([nH]1)cccc2Cl
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C15H17ClN2O2/c1-20-9-10-4-3-7-18(10)15(19)14-8-11-12(16)5-2-6-13(11)17-14/h2,5-6,8,10,17H,3-4,7,9H2,1H3/t10-/m1/s1
• InChIKey: ODEKTQIEPHMKST-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 4-chloro-2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-indole
• Synonyms: 4-chloro-2-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.989431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.312635
• LogD (pH = 7.4): 2.3126252
• Log P: 2.312635
• Molar Refractivity: 78.9533 cm^3
• Polarizability: 31.25705 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.62
• LOG S: -1.86
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3