2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 13862
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12C(=NC(Cc1cccc2)(C)C)NC(Cc1c2c([nH]c1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC1=NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-22(2)12-14-7-3-4-9-17(14)20(25-22)24-19(21(26)27)11-15-13-23-18-10-6-5-8-16(15)18/h3-10,13,19,23H,11-12H2,1-2H3,(H,24,25)(H,26,27)
• InChIKey: VYWADWPICLYLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylamino)-3-(1H-indol-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD00608489
• PubChem SID: 160977169
• PubChem CID: 3100285

CALCULATED PROPERTIES

• Acid pKa: 3.0942738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2884166
• LogD (pH = 7.4): 2.2600849
• Log P: 2.2885349
• Molar Refractivity: 105.6375 cm^3
• Polarizability: 41.42397 Å^3
• Polar Surface Area: 77.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds