(2S)-1-[2-(6-bromo-1H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 223270
• Molecular Formular: C15H16BrN3O2
• Molecular Mass: 350.21044
• Monoisotopic Mass: 349.04258877
• SMILES: n1(c2c(cc1)ccc(c2)Br)CC(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)Cn1ccc2c1cc(Br)cc2
• InChI: InChI=1S/C15H16BrN3O2/c16-11-4-3-10-5-7-18(13(10)8-11)9-14(20)19-6-1-2-12(19)15(17)21/h3-5,7-8,12H,1-2,6,9H2,(H2,17,21)/t12-/m0/s1
• InChIKey: ROGZAYJJYUOJSY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(6-bromo-1H-indol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(6-bromoindol-1-yl)acetyl]pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164279180
• PubChem CID: 49652103

CALCULATED PROPERTIES

• Acid pKa: 15.172604
• 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: 32.8617 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