3-{[2-(1H-indol-3-yl)ethyl]amino}-4-[(3-methoxypropyl)amino]cyclobut-3-ene-1,2-dione

• ChemBase ID: 224015
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: C1(=C(C(=O)C1=O)NCCCOC)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COCCCNC1=C(C(=O)C1=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-24-10-4-8-19-15-16(18(23)17(15)22)20-9-7-12-11-21-14-6-3-2-5-13(12)14/h2-3,5-6,11,19-21H,4,7-10H2,1H3
• InChIKey: ZQCJYPQIVWJQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1H-indol-3-yl)ethyl]amino}-4-[(3-methoxypropyl)amino]cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-{[2-(1H-indol-3-yl)ethyl]amino}-4-[(3-methoxypropyl)amino]cyclobut-3-ene-1,2-dione

Database IDs

• PubChem SID: 164279925
• PubChem CID: 49652666

CALCULATED PROPERTIES

• Acid pKa: 17.163124
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4796407
• LogD (pH = 7.4): 1.4796407
• Log P: 1.4796407
• Molar Refractivity: 94.0224 cm^3
• Polarizability: 36.003063 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds