2-(5-methoxy-1H-indol-3-yl)ethan-1-amine; acetic acid

• ChemBase ID: 182758
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCN.C(=O)(O)C
• Canonical SMILES: CC(=O)O.NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C11H14N2O.C2H4O2/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11;1-2(3)4/h2-3,6-7,13H,4-5,12H2,1H3;1H3,(H,3,4)
• InChIKey: MYOVKACJWVOICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-1H-indol-3-yl)ethan-1-amine; acetic acid
• IUPAC Traditional name: 5 methoxytryptamine; acetic acid

Database IDs

• PubChem SID: 164238668
• PubChem CID: 2827375

CALCULATED PROPERTIES

• Acid pKa: 17.44662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6793671
• LogD (pH = 7.4): -0.9497424
• Log P: 1.3287662
• Molar Refractivity: 56.8361 cm^3
• Polarizability: 23.225039 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Derivatives & analogs of Natural Compounds