3-(1H-indol-3-yl)-2-[(pyrimidin-2-yl)amino]propanoic acid

• ChemBase ID: 222598
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c1(c[nH]c2c1cccc2)CC(Nc1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)Nc1ncccn1
• InChI: InChI=1S/C15H14N4O2/c20-14(21)13(19-15-16-6-3-7-17-15)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,13,18H,8H2,(H,20,21)(H,16,17,19)
• InChIKey: BTRGZLUWIGWVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-[(pyrimidin-2-yl)amino]propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-(pyrimidin-2-ylamino)propanoic acid

Database IDs

• PubChem SID: 164278508
• PubChem CID: 42649046

CALCULATED PROPERTIES

• Acid pKa: 4.067785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.35643816
• LogD (pH = 7.4): -1.228996
• Log P: 1.506361
• Molar Refractivity: 79.1461 cm^3
• Polarizability: 30.504496 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds