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

• ChemBase ID: 211349
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](c1ccccc1)C(=O)O)OC
• InChI: InChI=1S/C20H20N2O5/c1-22-14(11-13-15(26-2)9-10-16(27-3)18(13)22)19(23)21-17(20(24)25)12-7-5-4-6-8-12/h4-11,17H,1-3H3,(H,21,23)(H,24,25)/t17-/m1/s1
• InChIKey: SGTHUBAJRGQKAA-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267259
• PubChem CID: 7069929

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.3823352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2846113
• LogD (pH = 7.4): -1.0182427
• Log P: 2.3890715
• Molar Refractivity: 99.2627 cm^3
• Polarizability: 38.96312 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds