2-[({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid

• ChemBase ID: 36285
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O4/c1-28-17-8-6-16(7-9-17)24(14-21(26)27)13-20(25)22-11-10-15-12-23-19-5-3-2-4-18(15)19/h2-9,12,23H,10-11,13-14H2,1H3,(H,22,25)(H,26,27)
• InChIKey: VNNUZACGEINLBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid
• IUPAC Traditional name: [({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)(4-methoxyphenyl)amino]acetic acid
• Synonyms: [(2-{[2-(1H-Indol-3-yl)ethyl]amino}-2-oxoethyl)-(4-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027574
• PubChem SID: 160999592
• PubChem CID: 25219959

CALCULATED PROPERTIES

• Acid pKa: 4.1440964
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.036486
• LogD (pH = 7.4): -0.6624887
• Log P: 2.4082148
• Molar Refractivity: 106.292 cm^3
• Polarizability: 41.54437 Å^3
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false