3-{3-[carboxy(4-formylpiperazin-1-yl)methyl]-5-methoxy-1H-indol-1-yl}propanoic acid

• ChemBase ID: 223145
• Molecular Formular: C19H23N3O6
• Molecular Mass: 389.40242
• Monoisotopic Mass: 389.15868547
• SMILES: c1(c2c(n(c1)CCC(=O)O)ccc(c2)OC)C(N1CCN(C=O)CC1)C(=O)O
• Canonical SMILES: O=CN1CCN(CC1)C(c1cn(c2c1cc(OC)cc2)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H23N3O6/c1-28-13-2-3-16-14(10-13)15(11-22(16)5-4-17(24)25)18(19(26)27)21-8-6-20(12-23)7-9-21/h2-3,10-12,18H,4-9H2,1H3,(H,24,25)(H,26,27)
• InChIKey: OJTJBZJTRAXFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[carboxy(4-formylpiperazin-1-yl)methyl]-5-methoxy-1H-indol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[carboxy(4-formylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl}propanoic acid

Database IDs

• PubChem SID: 164279055
• PubChem CID: 45490727

CALCULATED PROPERTIES

• Acid pKa: 1.2736472
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.6313987
• LogD (pH = 7.4): -5.4610357
• Log P: -2.2240443
• Molar Refractivity: 99.4918 cm^3
• Polarizability: 39.537815 Å^3
• Polar Surface Area: 112.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds