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

• ChemBase ID: 218491
• Molecular Formular: C19H18N2O6
• Molecular Mass: 370.35602
• Monoisotopic Mass: 370.11648631
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)N[C@@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O)OC
• InChI: InChI=1S/C19H18N2O6/c1-26-14-7-8-15(27-2)17-12(14)9-13(20-17)18(23)21-16(19(24)25)10-3-5-11(22)6-4-10/h3-9,16,20,22H,1-2H3,(H,21,23)(H,24,25)/t16-/m1/s1
• InChIKey: ZJYIPRGQCKJXFI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274401
• PubChem CID: 16408453

CALCULATED PROPERTIES

• Acid pKa: 3.1523554
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.46013612
• LogD (pH = 7.4): -1.5951561
• Log P: 1.8618301
• Molar Refractivity: 96.3469 cm^3
• Polarizability: 37.83059 Å^3
• Polar Surface Area: 120.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds