(2S)-2-[(2S)-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]propanoic acid

• ChemBase ID: 212775
• Molecular Formular: C19H25N3O7
• Molecular Mass: 407.4177
• Monoisotopic Mass: 407.16925016
• SMILES: n1(c(cc2c1c(c(c(c2)OC)OC)OC)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)C
• Canonical SMILES: COc1cc2cc(n(c2c(c1OC)OC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C19H25N3O7/c1-9(17(23)21-10(2)19(25)26)20-18(24)12-7-11-8-13(27-4)15(28-5)16(29-6)14(11)22(12)3/h7-10H,1-6H3,(H,20,24)(H,21,23)(H,25,26)/t9-,10-/m0/s1
• InChIKey: XFGBBOZUSPAOJJ-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(5,6,7-trimethoxy-1-methylindol-2-yl)formamido]propanamido]propanoic acid

Database IDs

• PubChem SID: 164268685
• PubChem CID: 7070079

CALCULATED PROPERTIES

• Acid pKa: 3.738877
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4340307
• LogD (pH = 7.4): -2.9621744
• Log P: 0.32721612
• Molar Refractivity: 103.1593 cm^3
• Polarizability: 40.555004 Å^3
• Polar Surface Area: 128.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds