2-[3-(2-aminoethyl)-1H-indol-5-yl]ethan-1-ol

• ChemBase ID: 203567
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: [nH]1cc(c2c1ccc(c2)CCO)CCN
• Canonical SMILES: NCCc1c[nH]c2c1cc(CCO)cc2
• InChI: InChI=1S/C12H16N2O/c13-5-3-10-8-14-12-2-1-9(4-6-15)7-11(10)12/h1-2,7-8,14-15H,3-6,13H2
• InChIKey: RAMJCBXZGUOOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-aminoethyl)-1H-indol-5-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(2-aminoethyl)-1H-indol-5-yl]ethanol

Database IDs

• PubChem SID: 164259477
• PubChem CID: 1766635

CALCULATED PROPERTIES

• Acid pKa: 15.8462715
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.999516
• LogD (pH = 7.4): -1.2581877
• Log P: 1.0077488
• Molar Refractivity: 61.9438 cm^3
• Polarizability: 24.929293 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds