1-[(3-methoxyphenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 26181
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C17H15NO2/c1-20-15-6-4-5-13(9-15)10-18-11-14(12-19)16-7-2-3-8-17(16)18/h2-9,11-12H,10H2,1H3
• InChIKey: LUHVNBQTVLWMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]indole-3-carbaldehyde
• Synonyms: 1-(3-Methoxybenzyl)-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 261637-72-3
• MDL Number: MFCD03422507
• PubChem SID: 160989488
• PubChem CID: 4996818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5749881
• LogD (pH = 7.4): 3.5749881
• Log P: 3.5749881
• Molar Refractivity: 79.701 cm^3
• Polarizability: 31.349115 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false