3-(1H-indol-3-yl)-2-({8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}amino)propanoic acid

• ChemBase ID: 199222
• Molecular Formular: C21H16N4O3
• Molecular Mass: 372.37674
• Monoisotopic Mass: 372.12224039
• SMILES: c12oc3c(c2ncnc1NC(C(=O)O)Cc1c[nH]c2c1cccc2)cccc3
• Canonical SMILES: OC(=O)C(Nc1ncnc2c1oc1c2cccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25)
• InChIKey: BJJRLNGOOBKOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-({8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}amino)propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-{8-oxa-3,5-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylamino}propanoic acid

Database IDs

• PubChem SID: 164255132
• PubChem CID: 2952595

CALCULATED PROPERTIES

• Acid pKa: 4.6780095
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.600162
• LogD (pH = 7.4): 0.82237244
• Log P: 3.4826586
• Molar Refractivity: 104.3104 cm^3
• Polarizability: 42.445427 Å^3
• Polar Surface Area: 104.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds