2-{[(3-chloro-1H-indol-2-yl)methyl]amino}ethan-1-ol

• ChemBase ID: 16042
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: c1(c(c2c([nH]1)cccc2)Cl)CNCCO
• Canonical SMILES: OCCNCc1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C11H13ClN2O/c12-11-8-3-1-2-4-9(8)14-10(11)7-13-5-6-15/h1-4,13-15H,5-7H2
• InChIKey: BCKGKSKEDQMLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-chloro-1H-indol-2-yl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(3-chloro-1H-indol-2-yl)methyl]amino}ethanol
• Synonyms: 2-[(3-Chloro-1H-indol-2-ylmethyl)-amino]-ethanol

Database IDs

• MDL Number: MFCD00771699
• PubChem SID: 160979349
• PubChem CID: 3124377

CALCULATED PROPERTIES

• Acid pKa: 14.205163
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.0010356
• LogD (pH = 7.4): 0.7331066
• Log P: 1.4643004
• Molar Refractivity: 61.3671 cm^3
• Polarizability: 25.087736 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false