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

• ChemBase ID: 217667
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N[C@@H](c1ccccc1)C(=O)O)OC
• InChI: InChI=1S/C19H18N2O5/c1-25-14-8-9-15(26-2)17-12(14)10-13(20-17)18(22)21-16(19(23)24)11-6-4-3-5-7-11/h3-10,16,20H,1-2H3,(H,21,22)(H,23,24)/t16-/m0/s1
• InChIKey: IWFKXMXHKHTPHT-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273577
• PubChem CID: 16407665

CALCULATED PROPERTIES

• Acid pKa: 3.3248432
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.0061389524
• LogD (pH = 7.4): -1.255345
• Log P: 2.1653955
• Molar Refractivity: 94.366 cm^3
• Polarizability: 37.20429 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds