3-(2-aminopropyl)-1H-indol-5-ol; but-2-enedioic acid

• ChemBase ID: 103934
• Molecular Formular: C15H18N2O5
• Molecular Mass: 306.31382
• Monoisotopic Mass: 306.12157169
• SMILES: CC(N)Cc1c[nH]c2c1cc(O)cc2.OC(=O)/C=C/C(=O)O
• Canonical SMILES: CC(Cc1c[nH]c2c1cc(O)cc2)N.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C11H14N2O.C4H4O4/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11;5-3(6)1-2-4(7)8/h2-3,5-7,13-14H,4,12H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: YQNHFSXRABPJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminopropyl)-1H-indol-5-ol; but-2-enedioic acid
• IUPAC Traditional name: butenedioic acid; α-methyl-5-hydroxytryptamine
• Synonyms: α-Methylserotonin maleate; (+)-3-(2-Aminopropyl)-indol-5-ol maleate; α-METHYL-5-HYDROXYTRYPTAMINE

Database IDs

• CAS Number: 304-52-9
• PubChem SID: 162091476
• PubChem CID: 22227346

CALCULATED PROPERTIES

• Acid pKa: 9.382781
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.4135878
• LogD (pH = 7.4): -0.75962526
• Log P: 0.84471613
• Molar Refractivity: 56.7726 cm^3
• Polarizability: 23.149395 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02153621

A 5-HT2 serotonin agonist.
Maleate Salt