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

• ChemBase ID: 811154
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)CC1NCCC1
• Canonical SMILES: O=C(n1cc(c2c1cccc2)CC1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-18(2,3)22-17(21)20-12-13(11-14-7-6-10-19-14)15-8-4-5-9-16(15)20/h4-5,8-9,12,14,19H,6-7,10-11H2,1-3H3
• InChIKey: HBEJMKJVENIWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13750449
• LogD (pH = 7.4): 0.26441243
• Log P: 3.3776422
• Molar Refractivity: 87.0582 cm^3
• Polarizability: 35.43619 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%