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

• ChemBase ID: 218568
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C23H23N3O5/c1-26-18(11-15-19(30-2)8-9-20(31-3)21(15)26)22(27)25-17(23(28)29)10-13-12-24-16-7-5-4-6-14(13)16/h4-9,11-12,17,24H,10H2,1-3H3,(H,25,27)(H,28,29)/t17-/m0/s1
• InChIKey: MGGIJDNVBXFVQI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274478
• PubChem CID: 16408525

CALCULATED PROPERTIES

• Acid pKa: 3.6305306
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.91059387
• LogD (pH = 7.4): -0.555647
• Log P: 2.7764947
• Molar Refractivity: 115.1042 cm^3
• Polarizability: 46.00007 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds