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

• ChemBase ID: 120220
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: n1(cc(c2c1cccc2)CCCC(=O)O)C(C)C
• Canonical SMILES: OC(=O)CCCc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C15H19NO2/c1-11(2)16-10-12(6-5-9-15(17)18)13-7-3-4-8-14(13)16/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,17,18)
• InChIKey: INLKUYUZFUEGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(propan-2-yl)-1H-indol-3-yl]butanoic acid
• IUPAC Traditional name: 4-(1-isopropylindol-3-yl)butanoic acid
• Synonyms: 4-(1-isopropyl-1H-indol-3-yl)butanoic acid

Database IDs

• PubChem SID: 162214573
• PubChem CID: 53212402

CALCULATED PROPERTIES

• Acid pKa: 4.9720535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9556594
• LogD (pH = 7.4): 1.1994716
• Log P: 3.5959525
• Molar Refractivity: 71.7182 cm^3
• Polarizability: 28.866528 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds