2-[(acridin-9-yl)amino]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 203820
• Molecular Formular: C24H19N3O2
• Molecular Mass: 381.42656
• Monoisotopic Mass: 381.14772686
• SMILES: c1(NC(C(=O)O)Cc2c[nH]c3c2cccc3)c2c(nc3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C(Nc1c2ccccc2nc2c1cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H19N3O2/c28-24(29)22(13-15-14-25-19-10-4-1-7-16(15)19)27-23-17-8-2-5-11-20(17)26-21-12-6-3-9-18(21)23/h1-12,14,22,25H,13H2,(H,26,27)(H,28,29)
• InChIKey: KLTRUWFOTALXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(acridin-9-yl)amino]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(acridin-9-ylamino)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164259730
• PubChem CID: 610081

CALCULATED PROPERTIES

• Acid pKa: 4.3917475
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.875026
• LogD (pH = 7.4): 2.8472242
• Log P: 2.851831
• Molar Refractivity: 112.5353 cm^3
• Polarizability: 46.55887 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds