methyl 3-iodo-1H-indole-2-carboxylate

• ChemBase ID: 39837
• Molecular Formular: C10H8INO2
• Molecular Mass: 301.08049
• Monoisotopic Mass: 300.9599765
• SMILES: c1([nH]c2c(c1I)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1I)cccc2
• InChI: InChI=1S/C10H8INO2/c1-14-10(13)9-8(11)6-4-2-3-5-7(6)12-9/h2-5,12H,1H3
• InChIKey: PBUCSGICMRIPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-iodo-1H-indole-2-carboxylate
• Synonyms: Methyl 3-iodo-1H-indole-2-carboxylate

Database IDs

• CAS Number: 534595-85-2
• MDL Number: MFCD04124152
• PubChem SID: 161003144
• PubChem CID: 1487679

CALCULATED PROPERTIES

• Acid pKa: 10.135885
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9244215
• LogD (pH = 7.4): 2.923731
• Log P: 2.9244304
• Molar Refractivity: 62.4098 cm^3
• Polarizability: 25.066078 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159 °C; 157-159°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%