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

• ChemBase ID: 223717
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)NCCCC(=O)O
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)NCCCC(=O)O
• InChI: InChI=1S/C15H18N2O4/c1-21-13-5-2-4-12-11(13)7-9-17(12)10-14(18)16-8-3-6-15(19)20/h2,4-5,7,9H,3,6,8,10H2,1H3,(H,16,18)(H,19,20)
• InChIKey: BFSMJKPOYZLERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methoxy-1H-indol-1-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-(4-methoxyindol-1-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164279627
• PubChem CID: 49652437

CALCULATED PROPERTIES

• Acid pKa: 4.478424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.02331767
• LogD (pH = 7.4): -1.7899593
• Log P: 1.0363866
• Molar Refractivity: 76.8469 cm^3
• Polarizability: 30.822021 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds