5-(1H-indol-1-ylmethyl)furan-2-carboxylic acid

• ChemBase ID: 17327
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c12n(Cc3oc(cc3)C(=O)O)ccc1cccc2
• Canonical SMILES: OC(=O)c1ccc(o1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C14H11NO3/c16-14(17)13-6-5-11(18-13)9-15-8-7-10-3-1-2-4-12(10)15/h1-8H,9H2,(H,16,17)
• InChIKey: KXUPBSSWCTZYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(indol-1-ylmethyl)furan-2-carboxylic acid
• Synonyms: 5-Indol-1-ylmethyl-furan-2-carboxylic acid; 5-(1H-indol-1-ylmethyl)-2-furoic acid; 5-((1H-indol-1-yl)methyl)furan-2-carboxylic acid

Database IDs

• CAS Number: 876881-48-0
• MDL Number: MFCD06752042
• PubChem SID: 160980634
• PubChem CID: 3160426

CALCULATED PROPERTIES

• Acid pKa: 3.1453898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32956815
• LogD (pH = 7.4): -0.7965769
• Log P: 2.6579876
• Molar Refractivity: 66.1784 cm^3
• Polarizability: 26.078411 Å^3
• Polar Surface Area: 55.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false