3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 5104
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c2ccccc2[nH]c1
• Canonical SMILES: NCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
• InChIKey: APYXQTXFRIDSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: bisindolylmaleimide III
• Synonyms: 3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE

Database IDs

• PubChem SID: 160968534; 99443928
• PubChem CID: 2398

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.613868
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6411043
• LogD (pH = 7.4): -0.27075946
• Log P: 1.465676
• Molar Refractivity: 112.1405 cm^3
• Polarizability: 45.17533 Å^3
• Polar Surface Area: 92.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.44
• LOG S: -4.66
• Solubility (Water): 8.42e-03 g/l

DETAILS

DrugBank - DB07457

Drug information: experimental