3-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole

• ChemBase ID: 30037
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1(c2c(NC1)cccc2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CC1CNc2c1cccc2
• InChI: InChI=1S/C13H18N2O/c1-2-4-13-12(3-1)11(9-14-13)10-15-5-7-16-8-6-15/h1-4,11,14H,5-10H2
• InChIKey: RGEGQAFOGMYROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)-2,3-dihydro-1H-indole
• Synonyms: 3-Morpholin-4-ylmethyl-2,3-dihydro-1H-indole

Database IDs

• MDL Number: MFCD00712077
• PubChem SID: 160993344
• PubChem CID: 6486637

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9534085
• LogD (pH = 7.4): 0.6429266
• Log P: 0.94600946
• Molar Refractivity: 66.6642 cm^3
• Polarizability: 25.043222 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false