3-(2-aminoethyl)-1H-indole-5,7-diol

• ChemBase ID: 125470
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: Oc1cc2c(c(O)c1)[nH]cc2CCN
• Canonical SMILES: NCCc1c[nH]c2c1cc(O)cc2O
• InChI: InChI=1S/C10H12N2O2/c11-2-1-6-5-12-10-8(6)3-7(13)4-9(10)14/h3-5,12-14H,1-2,11H2
• InChIKey: LXWHQTNFZDTKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1H-indole-5,7-diol
• IUPAC Traditional name: 5,7-dihydroxytryptamine
• Synonyms: 5,7-Dihydroxytryptamine; 5,7-Dihydroxytryptamine

Database IDs

• CAS Number: 31363-74-3
• PubChem SID: 162219820
• PubChem CID: 35781
• CHEMBL: 26726
• Chemspider ID: 32913
• Wikipedia Title: 5,7-Dihydroxytryptamine

CALCULATED PROPERTIES

• Acid pKa: 8.6388855
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.0954468
• LogD (pH = 7.4): -1.0816444
• Log P: -0.073819295
• Molar Refractivity: 54.3347 cm^3
• Polarizability: 21.876507 Å^3
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true