7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-hexyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 202735
• Molecular Formular: C30H33NO4
• Molecular Mass: 471.58732
• Monoisotopic Mass: 471.24095854
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c3c(c(=O)o2)CCC3)cc1CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OCC(=O)c1c(C)n(c3c1cccc3)C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C30H33NO4/c1-4-5-6-7-11-20-16-24-21-13-10-14-22(21)30(33)35-28(24)17-27(20)34-18-26(32)29-19(2)31(3)25-15-9-8-12-23(25)29/h8-9,12,15-17H,4-7,10-11,13-14,18H2,1-3H3
• InChIKey: RSCWFFAOSBKVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-8-hexyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-8-hexyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164258645
• PubChem CID: 1764734

CALCULATED PROPERTIES

• Acid pKa: 16.437485
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7919626
• LogD (pH = 7.4): 6.7919626
• Log P: 6.7919626
• Molar Refractivity: 138.5305 cm^3
• Polarizability: 54.22187 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds