3-(2-aminoethyl)-1H-indole-5-carboxamide; but-2-enedioic acid

• ChemBase ID: 103978
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: NCCc1c[nH]c2c1cc(cc2)C(=O)N.OC(=O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.NCCc1c[nH]c2c1cc(cc2)C(=O)N
• InChI: InChI=1S/C11H13N3O.C4H4O4/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10;5-3(6)1-2-4(7)8/h1-2,5-6,14H,3-4,12H2,(H2,13,15);1-2H,(H,5,6)(H,7,8)
• InChIKey: PZQZSWAOVAMBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-1H-indole-5-carboxamide; but-2-enedioic acid
• IUPAC Traditional name: 5-carboxamidotryptamine; butenedioic acid
• Synonyms: 5-CARBOXAMIDOTRYPTAMINE MALEATE

Database IDs

• CAS Number: 74885-09-9
• PubChem SID: 162091470
• PubChem CID: 19936283

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.5323925
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.6677732
• LogD (pH = 7.4): -1.895607
• Log P: 0.33707774
• Molar Refractivity: 59.4513 cm^3
• Polarizability: 23.50574 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02153756

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