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

• ChemBase ID: 224339
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C1(=C(C(=O)C1=O)NCCCN(C)C)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CN(CCCNC1=C(C(=O)C1=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-23(2)11-5-9-20-16-17(19(25)18(16)24)21-10-8-13-12-22-15-7-4-3-6-14(13)15/h3-4,6-7,12,20-22H,5,8-11H2,1-2H3
• InChIKey: HXUNIMRLKGVWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280249
• PubChem CID: 51052305

CALCULATED PROPERTIES

• Acid pKa: 17.163124
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.174939
• LogD (pH = 7.4): 0.59666747
• Log P: 1.5452608
• Molar Refractivity: 100.998 cm^3
• Polarizability: 38.68694 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds