(2R)-2-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]-2-phenylacetic acid

• ChemBase ID: 211143
• Molecular Formular: C23H25N3O6
• Molecular Mass: 439.4611
• Monoisotopic Mass: 439.17433554
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)C)OC
• InChI: InChI=1S/C23H25N3O6/c1-13(21(27)25-19(23(29)30)14-8-6-5-7-9-14)24-22(28)16-12-15-17(31-3)10-11-18(32-4)20(15)26(16)2/h5-13,19H,1-4H3,(H,24,28)(H,25,27)(H,29,30)/t13-,19+/m0/s1
• InChIKey: RQJIDOSWDOQYOX-ORAYPTAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164267053
• PubChem CID: 16403684

CALCULATED PROPERTIES

• Acid pKa: 3.6841924
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.038472347
• LogD (pH = 7.4): -1.4592248
• Log P: 1.8525525
• Molar Refractivity: 116.5601 cm^3
• Polarizability: 45.715694 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds