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

• ChemBase ID: 106154
• Molecular Formular: C32H26K5N3O12
• Molecular Mass: 840.05324
• Monoisotopic Mass: 838.97018169
• SMILES: [K+].[K+].[K+].[K+].[K+].Cc1cc(OCCOc2c(ccc(c2)c2cc3c([nH]2)cc(cc3)C(=O)[O-])N(CC(=O)[O-])CC(=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-].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C32H31N3O12.5K/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: VGZPRMSXVNDMAN-UHFFFAOYSA-I

NAMES AND DATABASE IDS

Names

• IUPAC name: pentapotassium 2-{4-[bis(carboxylatomethyl)amino]-3-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)phenyl}-1H-indole-6-carboxylate
• IUPAC Traditional name: pentapotassium ion 2-{4-[bis(carboxylatomethyl)amino]-3-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)phenyl}-1H-indole-6-carboxylate; pentapotassium 2-{4-[bis(carboxylatomethyl)amino]-3-(2-{2-[bis(carboxylatomethyl)amino]-5-methylphenoxy}ethoxy)phenyl}-1H-indole-6-carboxylate
• Synonyms: INDO 1,PENTAPOTASSIUM SALT; Indo 1 pentapotassium salt

Database IDs

• CAS Number: 132319-56-3
• MDL Number: MFCD00077797
• PubChem SID: 162105370; 24896023
• PubChem CID: 6098030

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~90% (TLC)
• Empirical Formula (Hill Notation): C32H26K5N3O12

DETAILS

MP Biomedicals - 02199615

Calcium chelator and indicator.

Sigma Aldrich - I3136

Biochem/physiol Actions
Cell impermeable fluorescent probe for Ca2+; lower affinity than FURA 2; gives a large shift in fluorescent emission from 482 nm to 398 nm upon Ca2+ binding.