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

• ChemBase ID: 59693
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)N[C@H](C(=O)O)C)OC
• InChI: InChI=1S/C14H16N2O5/c1-7(14(18)19)15-13(17)9-6-8-10(20-2)4-5-11(21-3)12(8)16-9/h4-7,16H,1-3H3,(H,15,17)(H,18,19)/t7-/m0/s1
• InChIKey: VUAHMLVEMBXQRZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(4,7-dimethoxy-1H-indol-2-yl)formamido]propanoic acid
• Synonyms: N-[(4,7-Dimethoxy-1H-indol-2-yl)carbonyl]-L-alanine

Database IDs

• MDL Number: MFCD18064665
• PubChem SID: 162064456
• PubChem CID: 51342241

CALCULATED PROPERTIES

• Acid pKa: 3.2753048
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4085393
• LogD (pH = 7.4): -2.6335058
• Log P: 0.7977303
• Molar Refractivity: 74.502 cm^3
• Polarizability: 29.489779 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false