3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 195969
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c3c(c2cc1)CCCC3)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COc1ccc3c(c1C)oc(=O)c1c3CCCC1)c(n2C)C
• InChI: InChI=1S/C27H27NO5/c1-15-24(12-10-19-18-7-5-6-8-20(18)27(30)33-26(15)19)32-14-23(29)25-16(2)28(3)22-11-9-17(31-4)13-21(22)25/h9-13H,5-8,14H2,1-4H3
• InChIKey: GSAUQRAKQVSJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164251879
• PubChem CID: 1799778

CALCULATED PROPERTIES

• Acid pKa: 16.602728
• 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: 49.354706 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