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

• ChemBase ID: 213567
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)NCC(=O)O)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)NCC(=O)O)C)OC
• InChI: InChI=1S/C17H21N3O6/c1-9(16(23)18-8-14(21)22)19-17(24)11-7-10-12(25-3)5-6-13(26-4)15(10)20(11)2/h5-7,9H,8H2,1-4H3,(H,18,23)(H,19,24)(H,21,22)/t9-/m0/s1
• InChIKey: WYIHNMXHMMSMSD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269477
• PubChem CID: 7070151

CALCULATED PROPERTIES

• Acid pKa: 3.6799805
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9020255
• LogD (pH = 7.4): -3.3973055
• Log P: -0.08387686
• Molar Refractivity: 92.2022 cm^3
• Polarizability: 36.179283 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds