1-(3-hydroxypropyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 17615
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c12c(c(cn1CCCO)C=O)cccc2
• Canonical SMILES: OCCCn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C12H13NO2/c14-7-3-6-13-8-10(9-15)11-4-1-2-5-12(11)13/h1-2,4-5,8-9,14H,3,6-7H2
• InChIKey: UPVVKWWCJMWYND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(3-hydroxypropyl)indole-3-carbaldehyde
• Synonyms: 1-(3-Hydroxy-propyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07186406
• PubChem SID: 160980922
• PubChem CID: 3159629

CALCULATED PROPERTIES

• Acid pKa: 15.923152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3780439
• LogD (pH = 7.4): 1.3780439
• Log P: 1.3780439
• Molar Refractivity: 59.7829 cm^3
• Polarizability: 23.506615 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false