3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 5105
• Molecular Formular: C27H26N4O2
• Molecular Mass: 438.52094
• Monoisotopic Mass: 438.20557609
• SMILES: O=C1C(=C(C(=O)N1)c1cn(c2c1cccc2)CC[C@@H]1CCCN1C)c1c2ccccc2[nH]c1
• Canonical SMILES: CN1CCC[C@H]1CCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m0/s1
• InChIKey: LBFDERUQORUFIN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}indol-3-yl)-1H-pyrrole-2,5-dione
• Synonyms: 3-(1H-INDOL-3-YL)-4-{1-[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]-1H-INDOL-3-YL}-1H-PYRROLE-2,5-DIONE

Database IDs

• PubChem SID: 160968535; 99443929
• PubChem CID: 448642

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.553143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.200358
• LogD (pH = 7.4): 1.0585474
• Log P: 2.8750532
• Molar Refractivity: 129.421 cm^3
• Polarizability: 51.821014 Å^3
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.5
• LOG S: -5.01
• Solubility (Water): 4.28e-03 g/l

DETAILS

DrugBank - DB07458

Drug information: experimental