3-(2-aminoethyl)-2-methyl-1H-indol-5-ol

• ChemBase ID: 125279
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: Oc1cc2c(cc1)[nH]c(c2CCN)C
• Canonical SMILES: Cc1c(CCN)c2c([nH]1)ccc(c2)O
• InChI: InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3
• InChIKey: WYWNEDARFVJQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-2-methyl-1H-indol-5-ol
• IUPAC Traditional name: 2-methyl-5-HT
• Synonyms: 2-Methyl-5-hydroxytryptamine

Database IDs

• CAS Number: 78263-90-8
• PubChem SID: 162219629
• PubChem CID: 1574
• CHEBI ID: 31085
• CHEMBL: 266591
• Chemspider ID: 1518
• IUPHAR ligand ID: 218
• KEGG ID: C13665
• Wikipedia Title: 2-Methyl-5-hydroxytryptamine

CALCULATED PROPERTIES

• Acid pKa: 9.3176565
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.6214112
• LogD (pH = 7.4): -0.83956313
• Log P: 0.67873144
• Molar Refractivity: 57.5035 cm^3
• Polarizability: 23.06617 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true