6-(propan-2-yl)-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase ID: 693950
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: N1(C(=O)c2[nH]c3c(c2)ccc(c3)C(C)C)CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cc2c([nH]1)cc(cc2)C(C)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H21N3O/c1-13(2)14-6-7-15-10-19(22-18(15)9-14)20(24)23-11-16(12-23)17-5-3-4-8-21-17/h3-10,13,16,22H,11-12H2,1-2H3
• InChIKey: FRJXNHLTPNWCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 6-isopropyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indole
• Synonyms: 6-isopropyl-2-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.484299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1081145
• LogD (pH = 7.4): 3.1406527
• Log P: 3.141088
• Molar Refractivity: 94.8054 cm^3
• Polarizability: 37.33531 Å^3
• Polar Surface Area: 48.99 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: 1.37
• LOG S: -1.4
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3