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

• ChemBase ID: 213601
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)OC
• InChI: InChI=1S/C18H23N3O6/c1-9(16(22)20-10(2)18(24)25)19-17(23)12-8-11-13(26-4)6-7-14(27-5)15(11)21(12)3/h6-10H,1-5H3,(H,19,23)(H,20,22)(H,24,25)/t9-,10-/m0/s1
• InChIKey: NYSBNFUXZYUNIH-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269511
• PubChem CID: 7070161

CALCULATED PROPERTIES

• Acid pKa: 3.7128618
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3014958
• LogD (pH = 7.4): -2.8153594
• Log P: 0.4848874
• Molar Refractivity: 96.6961 cm^3
• Polarizability: 38.009785 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds