2-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]acetic acid

• ChemBase ID: 212630
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)NCC(=O)O)C
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](C(=O)NCC(=O)O)C
• InChI: InChI=1S/C17H21N3O6/c1-9(16(23)18-8-15(21)22)19-17(24)13-7-11-12(20(13)2)5-10(25-3)6-14(11)26-4/h5-7,9H,8H2,1-4H3,(H,18,23)(H,19,24)(H,21,22)/t9-/m0/s1
• InChIKey: AHJWOTNZZQSMRY-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]propanamido]acetic acid

Database IDs

• PubChem SID: 164268540
• PubChem CID: 7070063

CALCULATED PROPERTIES

• Acid pKa: 3.65875
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9225302
• LogD (pH = 7.4): -3.4055014
• Log P: -0.08387686
• Molar Refractivity: 92.2022 cm^3
• Polarizability: 36.173565 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