7-[(2S)-2-hydroxy-3-{[2-(1H-indol-3-yl)ethyl]amino}propoxy]-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 221393
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: c1(=O)c(c(c2c(o1)cc(OC[C@@H](O)CNCCc1c[nH]c3c1cccc3)cc2)C)C
• Canonical SMILES: O[C@H](COc1ccc2c(c1)oc(=O)c(c2C)C)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N2O4/c1-15-16(2)24(28)30-23-11-19(7-8-20(15)23)29-14-18(27)13-25-10-9-17-12-26-22-6-4-3-5-21(17)22/h3-8,11-12,18,25-27H,9-10,13-14H2,1-2H3/t18-/m0/s1
• InChIKey: PKEYNYJJDHITJX-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2S)-2-hydroxy-3-{[2-(1H-indol-3-yl)ethyl]amino}propoxy]-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(2S)-2-hydroxy-3-{[2-(1H-indol-3-yl)ethyl]amino}propoxy]-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164277303
• PubChem CID: 29147241

CALCULATED PROPERTIES

• Acid pKa: 14.087922
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.26308674
• LogD (pH = 7.4): 1.348612
• Log P: 3.4377913
• Molar Refractivity: 115.7919 cm^3
• Polarizability: 46.13705 Å^3
• Polar Surface Area: 83.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds