3-{3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1H-indol-1-yl}propanoic acid

• ChemBase ID: 187989
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: n1(cc(c2c1cccc2)CC1(OCCO1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc(c2c1cccc2)CC1(C)OCCO1
• InChI: InChI=1S/C16H19NO4/c1-16(20-8-9-21-16)10-12-11-17(7-6-15(18)19)14-5-3-2-4-13(12)14/h2-5,11H,6-10H2,1H3,(H,18,19)
• InChIKey: HNVFRQGTVANMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1H-indol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[(2-methyl-1,3-dioxolan-2-yl)methyl]indol-1-yl}propanoic acid

Database IDs

• PubChem SID: 164243899
• PubChem CID: 933656

CALCULATED PROPERTIES

• Acid pKa: 4.3525953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.126372
• LogD (pH = 7.4): -0.62222856
• Log P: 2.3018568
• Molar Refractivity: 78.0916 cm^3
• Polarizability: 31.345118 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds