6-[3-(3-acetyl-1H-indol-1-yl)propanamido]hexanoic acid

• ChemBase ID: 224056
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NCCCCCC(=O)O)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NCCCCCC(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-14(22)16-13-21(17-8-5-4-7-15(16)17)12-10-18(23)20-11-6-2-3-9-19(24)25/h4-5,7-8,13H,2-3,6,9-12H2,1H3,(H,20,23)(H,24,25)
• InChIKey: DQFKCZUNISSVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-acetyl-1H-indol-1-yl)propanamido]hexanoic acid
• IUPAC Traditional name: 6-[3-(3-acetylindol-1-yl)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164279966
• PubChem CID: 49652699

CALCULATED PROPERTIES

• Acid pKa: 4.4718637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8121766
• LogD (pH = 7.4): -0.9537377
• Log P: 1.8778554
• Molar Refractivity: 94.6879 cm^3
• Polarizability: 37.56402 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds