3-(1H-indol-3-yl)-N-{2-[3-(1H-indol-3-yl)propanamido]ethyl}propanamide

• ChemBase ID: 220592
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCNC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O2/c29-23(11-9-17-15-27-21-7-3-1-5-19(17)21)25-13-14-26-24(30)12-10-18-16-28-22-8-4-2-6-20(18)22/h1-8,15-16,27-28H,9-14H2,(H,25,29)(H,26,30)
• InChIKey: WMEMGRVMDKPQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-{2-[3-(1H-indol-3-yl)propanamido]ethyl}propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-{2-[3-(1H-indol-3-yl)propanamido]ethyl}propanamide

Database IDs

• PubChem SID: 164276502
• PubChem CID: 42506592

CALCULATED PROPERTIES

• Acid pKa: 15.431727
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.970591
• LogD (pH = 7.4): 2.9705915
• Log P: 2.9705915
• Molar Refractivity: 117.575 cm^3
• Polarizability: 47.52768 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds