N-[2-(2-{[(5Z)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 198487
• Molecular Formular: C24H22N4O5
• Molecular Mass: 446.45528
• Monoisotopic Mass: 446.15901982
• SMILES: N1(C(=O)/C(=C\c2[nH]c3c(c2CCNC(=O)C)cccc3)/C(=O)NC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)NC(=O)/C(=C/c2[nH]c3c(c2CCNC(=O)C)cccc3)/C1=O
• InChI: InChI=1S/C24H22N4O5/c1-14(29)25-11-10-18-17-8-3-4-9-20(17)26-21(18)13-19-22(30)27-24(32)28(23(19)31)15-6-5-7-16(12-15)33-2/h3-9,12-13,26H,10-11H2,1-2H3,(H,25,29)(H,27,30,32)/b19-13-
• InChIKey: OGECLJSSCYJHDS-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-{[(5Z)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(2-{[(5Z)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164254397
• PubChem CID: 5581445

CALCULATED PROPERTIES

• Acid pKa: 7.556826
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7556556
• LogD (pH = 7.4): 1.5331862
• Log P: 1.7594061
• Molar Refractivity: 120.8949 cm^3
• Polarizability: 47.00292 Å^3
• Polar Surface Area: 120.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds