(2S)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 218155
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C22H21N3O5/c1-29-18-7-8-19(30-2)20-14(18)10-16(24-20)21(26)25-17(22(27)28)9-12-11-23-15-6-4-3-5-13(12)15/h3-8,10-11,17,23-24H,9H2,1-2H3,(H,25,26)(H,27,28)/t17-/m0/s1
• InChIKey: ZADRJSDOWGHQES-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164274065
• PubChem CID: 16408133

CALCULATED PROPERTIES

• Acid pKa: 3.5867124
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.64464253
• LogD (pH = 7.4): -0.79483265
• Log P: 2.5528188
• Molar Refractivity: 110.2075 cm^3
• Polarizability: 44.239147 Å^3
• Polar Surface Area: 116.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds