2-[1-(4-iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid

• ChemBase ID: 5612
• Molecular Formular: C19H16INO4
• Molecular Mass: 449.23911
• Monoisotopic Mass: 449.012406
• SMILES: n1(c(c(c2cc(ccc12)OC)CC(=O)O)C)C(=O)c1ccc(cc1)I
• Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)I)C
• InChI: InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: CXBFZYKAVCAPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-iodobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetic acid
• IUPAC Traditional name: [1-(4-iodobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
• Synonyms: 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL INDOLE-3-ACETIC ACID

Database IDs

• PubChem SID: 160969040; 99444454
• PubChem CID: 447835

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8371706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.18827
• LogD (pH = 7.4): 0.60965693
• Log P: 3.8545742
• Molar Refractivity: 103.3683 cm^3
• Polarizability: 40.52041 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.32
• LOG S: -4.94
• Solubility (Water): 5.12e-03 g/l

DETAILS

DrugBank - DB07983

Drug information: experimental