2-[4-(1H-indol-5-ylmethyl)morpholin-3-yl]acetic acid

• ChemBase ID: 411408
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H18N2O3/c18-15(19)8-13-10-20-6-5-17(13)9-11-1-2-14-12(7-11)3-4-16-14/h1-4,7,13,16H,5-6,8-10H2,(H,18,19)
• InChIKey: BSZVGQPHMNRXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-indol-5-ylmethyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(1H-indol-5-ylmethyl)morpholin-3-yl]acetic acid
• Synonyms: [4-(1H-indol-5-ylmethyl)-3-morpholinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.606663
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0786667
• LogD (pH = 7.4): -1.2550198
• Log P: -1.0820689
• Molar Refractivity: 75.2159 cm^3
• Polarizability: 30.414001 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.85
• LOG S: -4.0
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 4