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

• ChemBase ID: 197167
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1c(c2oc(=O)c3c(c2cc1)CCCC3)C
• Canonical SMILES: O=C(c1c(C)n(c2c1cccc2)C)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H25NO4/c1-15-23(13-12-18-17-8-4-5-9-19(17)26(29)31-25(15)18)30-14-22(28)24-16(2)27(3)21-11-7-6-10-20(21)24/h6-7,10-13H,4-5,8-9,14H2,1-3H3
• InChIKey: JEZUDGVTVNUXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253077
• PubChem CID: 1750544

CALCULATED PROPERTIES

• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 16.441336
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.013688
• LogD (pH = 7.4): 5.013688
• Log P: 5.013688
• Molar Refractivity: 120.1265 cm^3
• Polarizability: 46.846394 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds