tert-butyl 3-(pyrrolidin-2-yl)-1H-indole-1-carboxylate

• ChemBase ID: 811149
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)C1NCCC1
• Canonical SMILES: O=C(n1cc(c2c1cccc2)C1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)19-11-13(14-8-6-10-18-14)12-7-4-5-9-15(12)19/h4-5,7,9,11,14,18H,6,8,10H2,1-3H3
• InChIKey: SEAWAAMMZNLDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(pyrrolidin-2-yl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(pyrrolidin-2-yl)indole-1-carboxylate
• Synonyms: 3-PYRROLIDIN-2-YL-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 885272-31-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14178693
• LogD (pH = 7.4): 0.33589324
• Log P: 3.0889812
• Molar Refractivity: 82.3032 cm^3
• Polarizability: 33.668396 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%