(2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 218028
• Molecular Formular: C27H28N4O6
• Molecular Mass: 504.53442
• Monoisotopic Mass: 504.20088464
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H](NC(=O)c1cn(CC)c3c(c1=O)cc1c(c3)OCO1)C)c[nH]2
• InChI: InChI=1S/C27H28N4O6/c1-4-31-13-20(25(32)19-10-23-24(11-22(19)31)37-14-36-23)27(34)30-15(2)26(33)28-8-7-16-12-29-21-6-5-17(35-3)9-18(16)21/h5-6,9-13,15,29H,4,7-8,14H2,1-3H3,(H,28,33)(H,30,34)/t15-/m0/s1
• InChIKey: LWLWOPFPFOUBQB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164273938
• PubChem CID: 16408011

CALCULATED PROPERTIES

• Acid pKa: 12.003971
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.1875858
• LogD (pH = 7.4): 2.1875768
• Log P: 2.1875863
• Molar Refractivity: 136.7769 cm^3
• Polarizability: 53.00927 Å^3
• Polar Surface Area: 121.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds