(2S)-3-(1H-indol-3-yl)-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 220012
• Molecular Formular: C24H22N4O5
• Molecular Mass: 446.45528
• Monoisotopic Mass: 446.15901982
• SMILES: n12c(=O)c3c(nc1CCC2)ccc(c3)OCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C24H22N4O5/c29-22(27-20(24(31)32)10-14-12-25-18-5-2-1-4-16(14)18)13-33-15-7-8-19-17(11-15)23(30)28-9-3-6-21(28)26-19/h1-2,4-5,7-8,11-12,20,25H,3,6,9-10,13H2,(H,27,29)(H,31,32)/t20-/m0/s1
• InChIKey: WRUYDQZAHINRCD-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-({9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-({9-oxo-1H,2H,3H-pyrrolo[2,1-b]quinazolin-7-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164275922
• PubChem CID: 17571873

CALCULATED PROPERTIES

• Acid pKa: 3.157396
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.18975098
• LogD (pH = 7.4): -1.5940984
• Log P: 0.85595965
• Molar Refractivity: 120.7326 cm^3
• Polarizability: 46.194096 Å^3
• Polar Surface Area: 124.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds