[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane

C76H76F3I7N16O16 — CID 158328689

IUPAC[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane
SMILESCC(=O)OI(OC(=O)C(F)(F)F)c1ccccc1.CC(I)(I)I.CON(C)C(=O)c1n[nH]c2ccc(I)cc12.CON(C)C(=O)c1n[nH]c2ccccc12.CON(C)C(=O)c1nn(C2CCCCO2)c2ccc(I)cc12.O=C(C1=NC=CC1)c1ncc[nH]1.O=C(O)c1n[nH]c2ccccc12.O=Cc1nn(C2CCCCO2)c2ccc(I)cc12
InChIInChI=1S/C15H18IN3O3.C13H13IN2O2.C10H8F3IO4.C10H10IN3O2.C10H11N3O2.C8H7N3O.C8H6N2O2.C2H3I3/c1-18(21-2)15(20)14-11-9-10(16)6-7-12(11)19(17-14)13-5-3-4-8-22-13;14-9-4-5-12-10(7-9)11(8-17)15-16(12)13-3-1-2-6-18-13;1-7(15)17-14(8-5-3-2-4-6-8)18-9(16)10(11,12)13;1-14(16-2)10(15)9-7-5-6(11)3-4-8(7)12-13-9;1-13(15-2)10(14)9-7-5-3-4-6-8(7)11-12-9;12-7(6-2-1-3-9-6)8-10-4-5-11-8;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-2(3,4)5/h6-7,9,13H,3-5,8H2,1-2H3;4-5,7-8,13H,1-3,6H2;2-6H,1H3;3-5H,1-2H3,(H,12,13);3-6H,1-2H3,(H,11,12);1,3-5H,2H2,(H,10,11);1-4H,(H,9,10)(H,11,12);1H3
InChIKeyGPSRALVZRQJHCM-UHFFFAOYSA-N
MW2414.86 g/mol
LogP17.16
Rot. Bonds15

About [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane

[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane (PubChem CID 158328689) has the molecular formula C76H76F3I7N16O16 and a molecular weight of 2414.86 g/mol. Its IUPAC name is [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane.

Molecular Properties

Compound Name[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane
PubChem CID158328689
Molecular FormulaC76H76F3I7N16O16
Molecular Weight2414.86 g/mol
Exact Mass2413.89
IUPAC Name[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane
SMILESCC(=O)OI(OC(=O)C(F)(F)F)c1ccccc1.CC(I)(I)I.CON(C)C(=O)c1n[nH]c2ccc(I)cc12.CON(C)C(=O)c1n[nH]c2ccccc12.CON(C)C(=O)c1nn(C2CCCCO2)c2ccc(I)cc12.O=C(C1=NC=CC1)c1ncc[nH]1.O=C(O)c1n[nH]c2ccccc12.O=Cc1nn(C2CCCCO2)c2ccc(I)cc12
InChIInChI=1S/C15H18IN3O3.C13H13IN2O2.C10H8F3IO4.C10H10IN3O2.C10H11N3O2.C8H7N3O.C8H6N2O2.C2H3I3/c1-18(21-2)15(20)14-11-9-10(16)6-7-12(11)19(17-14)13-5-3-4-8-22-13;14-9-4-5-12-10(7-9)11(8-17)15-16(12)13-3-1-2-6-18-13;1-7(15)17-14(8-5-3-2-4-6-8)18-9(16)10(11,12)13;1-14(16-2)10(15)9-7-5-6(11)3-4-8(7)12-13-9;1-13(15-2)10(14)9-7-5-3-4-6-8(7)11-12-9;12-7(6-2-1-3-9-6)8-10-4-5-11-8;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-2(3,4)5/h6-7,9,13H,3-5,8H2,1-2H3;4-5,7-8,13H,1-3,6H2;2-6H,1H3;3-5H,1-2H3,(H,12,13);3-6H,1-2H3,(H,11,12);1,3-5H,2H2,(H,10,11);1-4H,(H,9,10)(H,11,12);1H3
InChIKeyGPSRALVZRQJHCM-UHFFFAOYSA-N
XLogP17.16
TPSA393.84 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002414.86
LogP ≤ 517.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane with MolForge

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Related Compounds

[acetyloxy(phenyl)-lambda3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;methane;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane
CID 158847373
[acetyloxy(phenyl)-lambda3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;iodoethane;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane;vanadium
CID 159330934
acetic acid;azane;tert-butyl N-ethyl-N-[[5-[3-[5-(ethylcarbamoyl)-4-phenyl-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[5-[3-formyl-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate;tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-ethyl-2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxamide;2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-4-phenyl-1H-imidazole-5-carboxylic acid;3,3,3-trifluoro-1-phenylpropane-1,2-dione
CID 160941564
2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate
CID 157258757

Frequently Asked Questions

What is the IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane?
The IUPAC name of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane (CID 158328689) is [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane.
What is the SMILES notation for [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane?
The canonical SMILES for [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane is CC(=O)OI(OC(=O)C(F)(F)F)c1ccccc1.CC(I)(I)I.CON(C)C(=O)c1n[nH]c2ccc(I)cc12.CON(C)C(=O)c1n[nH]c2ccccc12.CON(C)C(=O)c1nn(C2CCCCO2)c2ccc(I)cc12.O=C(C1=NC=CC1)c1ncc[nH]1.O=C(O)c1n[nH]c2ccccc12.O=Cc1nn(C2CCCCO2)c2ccc(I)cc12.
What is the InChIKey of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane?
The InChIKey is GPSRALVZRQJHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3O3.C13H13IN2O2.C10H8F3IO4.C10H10IN3O2.C10H11N3O2.C8H7N3O.C8H6N2O2.C2H3I3/c1-18(21-2)15(20)14-11-9-10(16)6-7-12(11)19(17-14)13-5-3-4-8-22-13;14-9-4-5-12-10(7-9)11(8-17)15-16(12)13-3-1-2-6-18-13;1-7(15)17-14(8-5-3-2-4-6-8)18-9(16)10(11,12)13;1-14(16-2)10(15)9-7-5-6(11)3-4-8(7)12-13-9;1-13(15-2)10(14)9-7-5-3-4-6-8(7)11-12-9;12-7(6-2-1-3-9-6)8-10-4-5-11-8;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-2(3,4)5/h6-7,9,13H,3-5,8H2,1-2H3;4-5,7-8,13H,1-3,6H2;2-6H,1H3;3-5H,1-2H3,(H,12,13);3-6H,1-2H3,(H,11,12);1,3-5H,2H2,(H,10,11);1-4H,(H,9,10)(H,11,12);1H3.
What are the key properties of [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane?
[acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane has a molecular weight of 2414.86 g/mol, XLogP of 17.16, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy(phenyl)-λ3-iodanyl] 2,2,2-trifluoroacetate;1H-imidazol-2-yl(3H-pyrrol-2-yl)methanone;1H-indazole-3-carboxylic acid;5-iodo-N-methoxy-N-methyl-1H-indazole-3-carboxamide;5-iodo-N-methoxy-N-methyl-1-(oxan-2-yl)indazole-3-carboxamide;5-iodo-1-(oxan-2-yl)indazole-3-carbaldehyde;N-methoxy-N-methyl-1H-indazole-3-carboxamide;1,1,1-triiodoethane is sourced from PubChem (CID 158328689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).