2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid

C199H159I7N14O36 — CID 159850044

IUPAC2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid
SMILESCCc1ccc(-c2cccc(NC(=O)C(=O)Cc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)c2)o1.Cc1ccc(-c2ccc(NC(=O)C(=O)Cc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)cc2)cc1.Cc1cccc(-c2ccc(NC(=O)C(=O)Cc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)cc2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1
InChIInChI=1S/2C32H25IN2O5.C31H25IN2O6.4C26H21IN2O5/c1-18-5-3-7-21(13-18)20-9-11-23(12-10-20)34-31(38)28(37)15-19-6-4-8-22(14-19)30-29(33)24-16-25(32(39)40)27(36)17-26(24)35(30)2;1-18-6-8-20(9-7-18)21-10-12-23(13-11-21)34-31(38)28(37)15-19-4-3-5-22(14-19)30-29(33)24-16-25(32(39)40)27(36)17-26(24)35(30)2;1-3-21-10-11-27(40-21)18-7-5-9-20(14-18)33-30(37)26(36)13-17-6-4-8-19(12-17)29-28(32)22-15-23(31(38)39)25(35)16-24(22)34(29)2;4*1-14-5-3-8-17(9-14)28-25(32)22(31)11-15-6-4-7-16(10-15)24-23(27)18-12-19(26(33)34)21(30)13-20(18)29(24)2/h2*3-14,16-17,36H,15H2,1-2H3,(H,34,38)(H,39,40);4-12,14-16,35H,3,13H2,1-2H3,(H,33,37)(H,38,39);4*3-10,12-13,30H,11H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyNPUVEHZAOBMJHH-UHFFFAOYSA-N
MW4210.85 g/mol
LogP39.23
Rot. Bonds46

About 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid

2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid (PubChem CID 159850044) has the molecular formula C199H159I7N14O36 and a molecular weight of 4210.85 g/mol. Its IUPAC name is 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid
PubChem CID159850044
Molecular FormulaC199H159I7N14O36
Molecular Weight4210.85 g/mol
Exact Mass4208.44
IUPAC Name2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid
SMILESCCc1ccc(-c2cccc(NC(=O)C(=O)Cc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)c2)o1.Cc1ccc(-c2ccc(NC(=O)C(=O)Cc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)cc2)cc1.Cc1cccc(-c2ccc(NC(=O)C(=O)Cc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)cc2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1
InChIInChI=1S/2C32H25IN2O5.C31H25IN2O6.4C26H21IN2O5/c1-18-5-3-7-21(13-18)20-9-11-23(12-10-20)34-31(38)28(37)15-19-6-4-8-22(14-19)30-29(33)24-16-25(32(39)40)27(36)17-26(24)35(30)2;1-18-6-8-20(9-7-18)21-10-12-23(13-11-21)34-31(38)28(37)15-19-4-3-5-22(14-19)30-29(33)24-16-25(32(39)40)27(36)17-26(24)35(30)2;1-3-21-10-11-27(40-21)18-7-5-9-20(14-18)33-30(37)26(36)13-17-6-4-8-19(12-17)29-28(32)22-15-23(31(38)39)25(35)16-24(22)34(29)2;4*1-14-5-3-8-17(9-14)28-25(32)22(31)11-15-6-4-7-16(10-15)24-23(27)18-12-19(26(33)34)21(30)13-20(18)29(24)2/h2*3-14,16-17,36H,15H2,1-2H3,(H,34,38)(H,39,40);4-12,14-16,35H,3,13H2,1-2H3,(H,33,37)(H,38,39);4*3-10,12-13,30H,11H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyNPUVEHZAOBMJHH-UHFFFAOYSA-N
XLogP39.23
TPSA773.55 Ų
H-Bond Donors21
H-Bond Acceptors36
Rotatable Bonds46
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004210.85
LogP ≤ 539.23
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid?
The IUPAC name of 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid (CID 159850044) is 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid?
The canonical SMILES for 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid is CCc1ccc(-c2cccc(NC(=O)C(=O)Cc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)c2)o1.Cc1ccc(-c2ccc(NC(=O)C(=O)Cc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)cc2)cc1.Cc1cccc(-c2ccc(NC(=O)C(=O)Cc3cccc(-c4c(I)c5cc(C(=O)O)c(O)cc5n4C)c3)cc2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.Cc1cccc(NC(=O)C(=O)Cc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)c1.
What is the InChIKey of 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid?
The InChIKey is NPUVEHZAOBMJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H25IN2O5.C31H25IN2O6.4C26H21IN2O5/c1-18-5-3-7-21(13-18)20-9-11-23(12-10-20)34-31(38)28(37)15-19-6-4-8-22(14-19)30-29(33)24-16-25(32(39)40)27(36)17-26(24)35(30)2;1-18-6-8-20(9-7-18)21-10-12-23(13-11-21)34-31(38)28(37)15-19-4-3-5-22(14-19)30-29(33)24-16-25(32(39)40)27(36)17-26(24)35(30)2;1-3-21-10-11-27(40-21)18-7-5-9-20(14-18)33-30(37)26(36)13-17-6-4-8-19(12-17)29-28(32)22-15-23(31(38)39)25(35)16-24(22)34(29)2;4*1-14-5-3-8-17(9-14)28-25(32)22(31)11-15-6-4-7-16(10-15)24-23(27)18-12-19(26(33)34)21(30)13-20(18)29(24)2/h2*3-14,16-17,36H,15H2,1-2H3,(H,34,38)(H,39,40);4-12,14-16,35H,3,13H2,1-2H3,(H,33,37)(H,38,39);4*3-10,12-13,30H,11H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid?
2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid has a molecular weight of 4210.85 g/mol, XLogP of 39.23, 46 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(5-ethylfuran-2-yl)anilino]-2,3-dioxopropyl]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid;tetrakis(6-hydroxy-3-iodo-1-methyl-2-[3-[3-(3-methylanilino)-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid);6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(3-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid;6-hydroxy-3-iodo-1-methyl-2-[3-[3-[4-(4-methylphenyl)anilino]-2,3-dioxopropyl]phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 159850044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).