ethyl 3-{7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 198210
• Molecular Formular: C29H31NO7
• Molecular Mass: 505.55894
• Monoisotopic Mass: 505.21005234
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COc1c(c2oc(=O)c(c(c2cc1)C)CCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C29H31NO7/c1-7-35-26(32)13-10-21-16(2)20-9-12-25(17(3)28(20)37-29(21)33)36-15-24(31)27-18(4)30(5)23-11-8-19(34-6)14-22(23)27/h8-9,11-12,14H,7,10,13,15H2,1-6H3
• InChIKey: GYMRLPZBPGQYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164254120
• PubChem CID: 1752708

CALCULATED PROPERTIES

• Acid pKa: 16.602942
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.502203
• LogD (pH = 7.4): 4.502203
• Log P: 4.502203
• Molar Refractivity: 139.575 cm^3
• Polarizability: 54.53378 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds