1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid

• ChemBase ID: 2061
• Molecular Formular: C22H21Cl2NO5
• Molecular Mass: 450.31184
• Monoisotopic Mass: 449.07967814
• SMILES: OC(=O)CCCCCn1c(cc2cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)O
• Canonical SMILES: OC(=O)CCCCCn1c(cc2c1ccc(c2)OCc1c(Cl)cccc1Cl)C(=O)O
• InChI: InChI=1S/C22H21Cl2NO5/c23-17-5-4-6-18(24)16(17)13-30-15-8-9-19-14(11-15)12-20(22(28)29)25(19)10-3-1-2-7-21(26)27/h4-6,8-9,11-12H,1-3,7,10,13H2,(H,26,27)(H,28,29)
• InChIKey: JTGPYFFQVOIJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 1-(5-carboxypentyl)-5-[(2,6-dichlorophenyl)methoxy]indole-2-carboxylic acid
• Synonyms: 1-(5-Carboxypentyl)-5-[(2,6-Dichlorobenzyl)Oxy]-1 H-Indole-2-Carboxylic Acid

Database IDs

• PubChem SID: 46506154; 160965515
• PubChem CID: 11113761

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3122144
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3039923
• LogD (pH = 7.4): -0.7345231
• Log P: 5.5409536
• Molar Refractivity: 114.6013 cm^3
• Polarizability: 45.239777 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.51
• LOG S: -5.74
• Solubility (Water): 8.23e-04 g/l

DETAILS

DrugBank - DB02316

Drug information: experimental