1-[2-(1H-indol-3-yl)ethyl]-3-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}urea

• ChemBase ID: 195417
• Molecular Formular: C24H21N3O3
• Molecular Mass: 399.44184
• Monoisotopic Mass: 399.15829155
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)NCCc1c[nH]c2c1cccc2)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCCc1c[nH]c3c1cccc3)oc1c2cccc1
• InChI: InChI=1S/C24H21N3O3/c1-29-23-12-18-17-7-3-5-9-21(17)30-22(18)13-20(23)27-24(28)25-11-10-15-14-26-19-8-4-2-6-16(15)19/h2-9,12-14,26H,10-11H2,1H3,(H2,25,27,28)
• InChIKey: HRMXCUWZBGGCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251327
• PubChem CID: 4256084

CALCULATED PROPERTIES

• Acid pKa: 11.563335
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.2333126
• LogD (pH = 7.4): 4.233285
• Log P: 4.233313
• Molar Refractivity: 116.5805 cm^3
• Polarizability: 47.475296 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds