N-[2-(1H-indol-3-yl)ethyl]-3-{[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino}propanamide

• ChemBase ID: 219739
• Molecular Formular: C27H30N6O3
• Molecular Mass: 486.5655
• Monoisotopic Mass: 486.23793885
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N1CCN(C(=O)NCCC(=O)NCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCNC(=O)N1CCN(CC1)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H30N6O3/c34-25(28-11-9-20-18-30-23-8-4-2-6-21(20)23)10-12-29-27(36)33-15-13-32(14-16-33)26(35)24-17-19-5-1-3-7-22(19)31-24/h1-8,17-18,30-31H,9-16H2,(H,28,34)(H,29,36)
• InChIKey: IDLACEIQUVFNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-{[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino}propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-[4-(1H-indole-2-carbonyl)piperazine-1-carbonylamino]propanamide

Database IDs

• PubChem SID: 164275649
• PubChem CID: 16409631

CALCULATED PROPERTIES

• Acid pKa: 12.325799
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.4977714
• LogD (pH = 7.4): 1.4977671
• Log P: 1.4977716
• Molar Refractivity: 137.7455 cm^3
• Polarizability: 54.407425 Å^3
• Polar Surface Area: 113.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds