methyl (2S)-3-(1H-indol-3-yl)-2-[4-(1H-indol-3-yl)butanamido]propanoate

• ChemBase ID: 215624
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)OC)NC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-30-24(29)22(13-17-15-26-21-11-5-3-9-19(17)21)27-23(28)12-6-7-16-14-25-20-10-4-2-8-18(16)20/h2-5,8-11,14-15,22,25-26H,6-7,12-13H2,1H3,(H,27,28)/t22-/m0/s1
• InChIKey: DDCHFPJCANMSIK-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(1H-indol-3-yl)-2-[4-(1H-indol-3-yl)butanamido]propanoate
• IUPAC Traditional name: methyl (2S)-3-(1H-indol-3-yl)-2-[4-(1H-indol-3-yl)butanamido]propanoate

Database IDs

• PubChem SID: 164271534
• PubChem CID: 7097319

CALCULATED PROPERTIES

• Acid pKa: 12.731111
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.9633567
• LogD (pH = 7.4): 3.963355
• Log P: 3.9633567
• Molar Refractivity: 115.4261 cm^3
• Polarizability: 47.068718 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds