pentasodium 2-{4-[bis(carboxylatomethyl)amino]-3-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)phenyl}-1H-indole-6-carboxylate

• ChemBase ID: 103583
• Molecular Formular: C32H26N3Na5O12
• Molecular Mass: 759.51059
• Monoisotopic Mass: 759.10049469
• SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].Cc1cc(OCCOc2cc(ccc2N(CC(=O)[O-])CC(=O)[O-])c2cc3c([nH]2)cc(cc3)C(=O)[O-])c(cc1)N(CC(=O)[O-])CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])c1[nH]c2c(c1)ccc(c2)C(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H31N3O12.5Na/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22;;;;;/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5
• InChIKey: LFNRCUIINCZPOA-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentasodium 2-{4-[bis(carboxylatomethyl)amino]-3-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)phenyl}-1H-indole-6-carboxylate
• IUPAC Traditional name: pentapotassium 2-{4-[bis(carboxylatomethyl)amino]-3-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)phenyl}-1H-indole-6-carboxylate
• Synonyms: 1-[2-Amino-5-(6-carboxyindol-2-yl)phenoxy]-2-(2'-amino-5'-methylphenoxy)ethane-N,N,N',N'-tetraacetic acid; INDO 1

Database IDs

• CAS Number: 132319-56-3
• PubChem SID: 162090948
• PubChem CID: 44134777

CALCULATED PROPERTIES

• Acid pKa: 3.1654644
• H Acceptors: 14
• H Donor: 1
• LogD (pH = 5.5): -4.5903816
• LogD (pH = 7.4): -12.586389
• Log P: 3.4246378
• Molar Refractivity: 218.8521 cm^3
• Polarizability: 63.81854 Å^3
• Polar Surface Area: 241.38 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C, Store Under Nitrogen, Protect from light

DETAILS

MP Biomedicals - 02152287

Pentasodium Salt Calcium chelator and indicator. Unusually large shift in fluorescence emission from 480 nm to 400 nm makes INDO 1 useful for spectrofluorometric determinations of calcium.