(2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]pentanoic acid

• ChemBase ID: 212991
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: n1(c(C(=O)N[C@H](C(=O)O)C(CC)C)cc2c1c(c(c(c2)OC)OC)OC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1cc2c(n1C)c(OC)c(c(c2)OC)OC)C
• InChI: InChI=1S/C19H26N2O6/c1-7-10(2)14(19(23)24)20-18(22)12-8-11-9-13(25-4)16(26-5)17(27-6)15(11)21(12)3/h8-10,14H,7H2,1-6H3,(H,20,22)(H,23,24)/t10?,14-/m0/s1
• InChIKey: UDRWYDBGUWGHQO-SBNLOKMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(5,6,7-trimethoxy-1-methylindol-2-yl)formamido]pentanoic acid

Database IDs

• PubChem SID: 164268901
• PubChem CID: 16404790

CALCULATED PROPERTIES

• Acid pKa: 3.3364904
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0476019
• LogD (pH = 7.4): -1.2223195
• Log P: 2.195799
• Molar Refractivity: 99.4585 cm^3
• Polarizability: 39.285366 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds