3-(1H-indol-5-yl)-1-[1-(methoxymethyl)cyclopentyl]urea

• ChemBase ID: 829184
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: C(=O)(NC1(COC)CCCC1)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H21N3O2/c1-21-11-16(7-2-3-8-16)19-15(20)18-13-4-5-14-12(10-13)6-9-17-14/h4-6,9-10,17H,2-3,7-8,11H2,1H3,(H2,18,19,20)
• InChIKey: ZYOLQHBVVWPOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-5-yl)-1-[1-(methoxymethyl)cyclopentyl]urea
• IUPAC Traditional name: 3-(1H-indol-5-yl)-1-[1-(methoxymethyl)cyclopentyl]urea
• Synonyms: N-1H-indol-5-yl-N'-[1-(methoxymethyl)cyclopentyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.295859
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.4313438
• LogD (pH = 7.4): 2.4313433
• Log P: 2.4313438
• Molar Refractivity: 82.9272 cm^3
• Polarizability: 32.557713 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.18
• LOG S: -3.16
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4