N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 5816
• Molecular Formular: C13H15IN2O2
• Molecular Mass: 358.17487
• Monoisotopic Mass: 358.01782573
• SMILES: c1(c(CCNC(=O)C)c2c(ccc(OC)c2)[nH]1)I
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
• InChI: InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
• InChIKey: FJDDSMSDZHURBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
• Synonyms: N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide; N-Acetyl-2-iodo-5-methoxytryptamine; 2-Iodomelatonin; 2-IODOMELATONIN

Database IDs

• CAS Number: 93515-00-5
• MDL Number: MFCD00055216
• PubChem SID: 160969243; 99444661
• PubChem CID: 115348

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22874
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1808617
• LogD (pH = 7.4): 2.1808617
• Log P: 2.1808617
• Molar Refractivity: 77.9413 cm^3
• Polarizability: 31.739334 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.89
• LOG S: -4.21
• Solubility (Water): 2.23e-02 g/l

PROPERTIES

Safety Information

• RTECS: AC4376000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

MP Biomedicals - 02193673

A melatonin agonist.

DrugBank - DB08190

Drug information: experimental