2-[3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid

• ChemBase ID: 4131
• Molecular Formular: C17H14BrN3O3
• Molecular Mass: 388.21536
• Monoisotopic Mass: 387.02185332
• SMILES: NC(=N)c1ccc2[nH]c(cc2c1)c1cc(CC(=O)O)cc(Br)c1O
• Canonical SMILES: OC(=O)Cc1cc(Br)c(c(c1)c1cc2c([nH]1)ccc(c2)C(=N)N)O
• InChI: InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)
• InChIKey: VIZNZQTZRMTYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid
• IUPAC Traditional name: [3-bromo-5-(5-carbamimidoyl-1H-indol-2-yl)-4-hydroxyphenyl]acetic acid
• Synonyms: CRA_9678

Database IDs

• PubChem SID: 46505040; 160967563
• PubChem CID: 447512; 17753799

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4407372
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.0129013
• LogD (pH = 7.4): 0.8747136
• Log P: 1.0104486
• Molar Refractivity: 104.742 cm^3
• Polarizability: 37.65825 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.0
• LOG S: -4.93
• Solubility (Water): 5.33e-03 g/l

DETAILS

DrugBank - DB04563

Drug information: experimental