3-(carbamoylamino)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propanamide

• ChemBase ID: 448176
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCNC(=O)N)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCNC(=O)N
• InChI: InChI=1S/C16H22N4O2/c1-3-13-10(2)12-8-11(4-5-14(12)20-13)9-19-15(21)6-7-18-16(17)22/h4-5,8,20H,3,6-7,9H2,1-2H3,(H,19,21)(H3,17,18,22)
• InChIKey: NSLNIWBMBQXKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(carbamoylamino)-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propanamide
• Synonyms: 3-[(aminocarbonyl)amino]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109627
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 1.0503119
• LogD (pH = 7.4): 1.0503119
• Log P: 1.0503119
• Molar Refractivity: 85.9562 cm^3
• Polarizability: 33.65014 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 4
• Log P: 0.98
• LOG S: -2.24
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 6