4-[2-(3-acetyl-1H-indol-1-yl)acetamido]butanoic acid

• ChemBase ID: 222888
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNC(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C16H18N2O4/c1-11(19)13-9-18(14-6-3-2-5-12(13)14)10-15(20)17-8-4-7-16(21)22/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,17,20)(H,21,22)
• InChIKey: IPFYKCAPCGRINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-acetyl-1H-indol-1-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-(3-acetylindol-1-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164278798
• PubChem CID: 45490547

CALCULATED PROPERTIES

• Acid pKa: 4.3305855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44426697
• LogD (pH = 7.4): -2.18881
• Log P: 0.7517054
• Molar Refractivity: 80.7865 cm^3
• Polarizability: 32.045155 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds