3-{[3-(dimethylamino)propyl]amino}-4-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}cyclobut-3-ene-1,2-dione

• ChemBase ID: 224357
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C1(=C(C(=O)C1=O)NCCCN(C)C)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC1=C(C(=O)C1=O)NCCCN(C)C)c[nH]2
• InChI: InChI=1S/C20H26N4O3/c1-24(2)10-4-8-21-17-18(20(26)19(17)25)22-9-7-13-12-23-16-6-5-14(27-3)11-15(13)16/h5-6,11-12,21-23H,4,7-10H2,1-3H3
• InChIKey: DHUDEMVOXHHEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(dimethylamino)propyl]amino}-4-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}cyclobut-3-ene-1,2-dione
• IUPAC Traditional name: 3-{[3-(dimethylamino)propyl]amino}-4-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}cyclobut-3-ene-1,2-dione

Database IDs

• PubChem SID: 164280267
• PubChem CID: 51052316

CALCULATED PROPERTIES

• Acid pKa: 17.439434
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3326104
• LogD (pH = 7.4): 0.43899623
• Log P: 1.3875895
• Molar Refractivity: 107.4612 cm^3
• Polarizability: 41.196754 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds