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

• ChemBase ID: 218507
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCCCC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N4O3/c1-2-3-11-21-18(25)9-8-17-19(26)24(20(27)23-17)12-10-14-13-22-16-7-5-4-6-15(14)16/h4-7,13,17,22H,2-3,8-12H2,1H3,(H,21,25)(H,23,27)/t17-/m0/s1
• InChIKey: IPBPBXNFXKMPNT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274417
• PubChem CID: 16408467

CALCULATED PROPERTIES

• Acid pKa: 12.166387
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8415972
• LogD (pH = 7.4): 1.8415905
• Log P: 1.8415979
• Molar Refractivity: 102.2737 cm^3
• Polarizability: 40.5222 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds