1-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 198079
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c2c3c(c(=O)oc2cc(c1)C)CCCC3
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1cc(C)cc3c1c1CCCCc1c(=O)o3)c(n2C)C
• InChI: InChI=1S/C27H27NO5/c1-15-11-23(26-18-7-5-6-8-19(18)27(30)33-24(26)12-15)32-14-22(29)25-16(2)28(3)21-10-9-17(31-4)13-20(21)25/h9-13H,5-8,14H2,1-4H3
• InChIKey: GMDVINBCXUWQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 1-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164253989
• PubChem CID: 1752388

CALCULATED PROPERTIES

• Acid pKa: 16.581018
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8560166
• LogD (pH = 7.4): 4.8560166
• Log P: 4.8560166
• Molar Refractivity: 126.5897 cm^3
• Polarizability: 49.35478 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds