2-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}propan-1-ol

• ChemBase ID: 517470
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(c2c(CC1)cccc2)CCNC(CO)C
• Canonical SMILES: OCC(NCCN1CCc2c1cccc2)C
• InChI: InChI=1S/C13H20N2O/c1-11(10-16)14-7-9-15-8-6-12-4-2-3-5-13(12)15/h2-5,11,14,16H,6-10H2,1H3
• InChIKey: ZKCSWUCSLTZIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}propan-1-ol
• IUPAC Traditional name: 2-{[2-(2,3-dihydroindol-1-yl)ethyl]amino}propan-1-ol
• Synonyms: 2-{[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6304291
• LogD (pH = 7.4): -0.3130537
• Log P: 1.4832478
• Molar Refractivity: 67.2317 cm^3
• Polarizability: 25.703733 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.94
• LOG S: -1.46
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5