2-methyl-1-(pyrrolidine-2-carbonyl)-2,3-dihydro-1H-indole

• ChemBase ID: 18351
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: N1(C(=O)C2NCCC2)C(Cc2c1cccc2)C
• Canonical SMILES: CC1Cc2c(N1C(=O)C1CCCN1)cccc2
• InChI: InChI=1S/C14H18N2O/c1-10-9-11-5-2-3-7-13(11)16(10)14(17)12-6-4-8-15-12/h2-3,5,7,10,12,15H,4,6,8-9H2,1H3
• InChIKey: XBSAFBRZYGZLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(pyrrolidine-2-carbonyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 2-methyl-1-(pyrrolidine-2-carbonyl)-2,3-dihydroindole
• Synonyms: (2-Methyl-2,3-dihydro-indol-1-yl)-pyrrolidin-2-yl-methanone

Database IDs

• MDL Number: MFCD08056122
• PubChem SID: 160981658
• PubChem CID: 24206717

CALCULATED PROPERTIES

• Acid pKa: 18.097422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5114411
• LogD (pH = 7.4): -0.3968807
• Log P: 1.65769
• Molar Refractivity: 67.1859 cm^3
• Polarizability: 26.325384 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false