(2S)-1-[2-(4-bromo-1H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 223391
• Molecular Formular: C15H16BrN3O2
• Molecular Mass: 350.21044
• Monoisotopic Mass: 349.04258877
• SMILES: n1(c2c(cc1)c(Br)ccc2)CC(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)Cn1ccc2c1cccc2Br
• InChI: InChI=1S/C15H16BrN3O2/c16-11-3-1-4-12-10(11)6-8-18(12)9-14(20)19-7-2-5-13(19)15(17)21/h1,3-4,6,8,13H,2,5,7,9H2,(H2,17,21)/t13-/m0/s1
• InChIKey: MNWSLQNBSPVBHM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(4-bromo-1H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(4-bromoindol-1-yl)acetyl]pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164279301
• PubChem CID: 49652193

CALCULATED PROPERTIES

• Acid pKa: 15.187626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4716238
• LogD (pH = 7.4): 1.4716238
• Log P: 1.4716238
• Molar Refractivity: 82.5573 cm^3
• Polarizability: 32.86522 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds