methyl (2S)-3-(1H-indol-3-yl)-2-[({4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)amino]propanoate

• ChemBase ID: 194198
• Molecular Formular: C26H23N3O5
• Molecular Mass: 457.47792
• Monoisotopic Mass: 457.16377085
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1cc2oc3c(c2cc1OC)cccc3
• InChI: InChI=1S/C26H23N3O5/c1-32-24-12-18-17-8-4-6-10-22(17)34-23(18)13-20(24)28-26(31)29-21(25(30)33-2)11-15-14-27-19-9-5-3-7-16(15)19/h3-10,12-14,21,27H,11H2,1-2H3,(H2,28,29,31)/t21-/m0/s1
• InChIKey: KYFWFTNLIALORY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(1H-indol-3-yl)-2-[({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)amino]propanoate
• IUPAC Traditional name: methyl (2S)-3-(1H-indol-3-yl)-2-[({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)amino]propanoate

Database IDs

• PubChem SID: 164250108
• PubChem CID: 16398261

CALCULATED PROPERTIES

• Acid pKa: 11.508244
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.069146
• LogD (pH = 7.4): 4.0691147
• Log P: 4.0691466
• Molar Refractivity: 127.1795 cm^3
• Polarizability: 51.857597 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds