3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 218680
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCC=C)CCc1c[nH]c2c1cccc2
• Canonical SMILES: C=CCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-2-10-20-17(24)8-7-16-18(25)23(19(26)22-16)11-9-13-12-21-15-6-4-3-5-14(13)15/h2-6,12,16,21H,1,7-11H2,(H,20,24)(H,22,26)/t16-/m0/s1
• InChIKey: WNCANTKPXQSBSV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: 3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-(prop-2-en-1-yl)propanamide

Database IDs

• PubChem SID: 164274590
• PubChem CID: 16408632

CALCULATED PROPERTIES

• Acid pKa: 12.100681
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2489482
• LogD (pH = 7.4): 1.2489401
• Log P: 1.2489487
• Molar Refractivity: 97.5628 cm^3
• Polarizability: 38.439358 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds