6-[(1-methyl-1H-indol-4-yl)formamido]hexanoic acid

• ChemBase ID: 224412
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c12ccn(c1cccc2C(=O)NCCCCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCCCNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C16H20N2O3/c1-18-11-9-12-13(6-5-7-14(12)18)16(21)17-10-4-2-3-8-15(19)20/h5-7,9,11H,2-4,8,10H2,1H3,(H,17,21)(H,19,20)
• InChIKey: PKHBWVWVEHDTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-methyl-1H-indol-4-yl)formamido]hexanoic acid
• IUPAC Traditional name: 6-[(1-methylindol-4-yl)formamido]hexanoic acid

Database IDs

• PubChem SID: 164280322
• PubChem CID: 51052363

CALCULATED PROPERTIES

• Acid pKa: 4.3424296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0778509
• LogD (pH = 7.4): -0.66890836
• Log P: 2.2627947
• Molar Refractivity: 80.7573 cm^3
• Polarizability: 31.685032 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds