(2S)-2-(1H-indol-2-ylformamido)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

• ChemBase ID: 220906
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N[C@H](C(=O)NCCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@H](C(C)C)NC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H27N3O3/c1-15(2)21(23(28)24-13-12-16-8-10-18(29-3)11-9-16)26-22(27)20-14-17-6-4-5-7-19(17)25-20/h4-11,14-15,21,25H,12-13H2,1-3H3,(H,24,28)(H,26,27)/t21-/m0/s1
• InChIKey: LDNQTNSRTAYQMZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1H-indol-2-ylformamido)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-(1H-indol-2-ylformamido)-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164276816
• PubChem CID: 42506998

CALCULATED PROPERTIES

• Acid pKa: 12.351722
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2727644
• LogD (pH = 7.4): 3.2727604
• Log P: 3.2727647
• Molar Refractivity: 113.1209 cm^3
• Polarizability: 44.586105 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds