(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propanamide

• ChemBase ID: 219920
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H26N4O3/c1-15(23(29)25-11-10-16-14-26-20-7-5-4-6-19(16)20)27-24(30)22-13-17-12-18(31-3)8-9-21(17)28(22)2/h4-9,12-15,26H,10-11H2,1-3H3,(H,25,29)(H,27,30)/t15-/m0/s1
• InChIKey: UCSQOJPDTXFJCE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propanamide
• IUPAC Traditional name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-[(5-methoxy-1-methylindol-2-yl)formamido]propanamide

Database IDs

• PubChem SID: 164275830
• PubChem CID: 17571788

CALCULATED PROPERTIES

• Acid pKa: 15.248437
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7077074
• LogD (pH = 7.4): 2.7077074
• Log P: 2.7077074
• Molar Refractivity: 120.1085 cm^3
• Polarizability: 47.876198 Å^3
• Polar Surface Area: 88.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds