3-({[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]amino}methyl)pyrrolidin-3-ol

• ChemBase ID: 574310
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: n1(c(c(c2c1cccc2)CCNCC1(CCNC1)O)C)c1ccccc1
• Canonical SMILES: Cc1c(CCNCC2(O)CNCC2)c2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C22H27N3O/c1-17-19(11-13-23-15-22(26)12-14-24-16-22)20-9-5-6-10-21(20)25(17)18-7-3-2-4-8-18/h2-10,23-24,26H,11-16H2,1H3
• InChIKey: PGCMEKUICRXGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-({[2-(2-methyl-1-phenylindol-3-yl)ethyl]amino}methyl)pyrrolidin-3-ol
• Synonyms: 3-({[2-(2-methyl-1-phenyl-1H-indol-3-yl)ethyl]amino}methyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025849
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1135893
• LogD (pH = 7.4): -1.1479064
• Log P: 2.817679
• Molar Refractivity: 116.7637 cm^3
• Polarizability: 43.446537 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.42
• LOG S: -3.66
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 6