(2R)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetic acid

• ChemBase ID: 212946
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O5/c1-22-15-9-13(26-2)10-17(27-3)14(15)11-16(22)19(23)21-18(20(24)25)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,21,23)(H,24,25)/t18-/m1/s1
• InChIKey: FBAZFYHDGPTECI-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(4,6-dimethoxy-1-methylindol-2-yl)formamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164268856
• PubChem CID: 7070097

CALCULATED PROPERTIES

• Acid pKa: 3.3644187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26751
• LogD (pH = 7.4): -1.0225669
• Log P: 2.3890715
• Molar Refractivity: 99.2627 cm^3
• Polarizability: 38.957214 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds