deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide

C75H83Cl3I2N10O12S5 — CID 157229219

IUPACdeuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide
SMILESC.CI.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)Cl.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)O.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC1CCN(C)CC1.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC1CC[N+](C)(C)CC1.O=S(Cl)Cl.[2H]CC.[2H]CC.[I-]
InChIInChI=1S/C21H23N3O3S.C20H21N3O3S.C14H9ClN2O2S.C14H10N2O3S.2C2H6.CH3I.CH4.Cl2OS.HI/c1-13-18(21(26)27-14-8-10-24(2,3)11-9-14)23-20(28-13)19(25)16-12-22-17-7-5-4-6-15(16)17;1-12-17(20(25)26-13-7-9-23(2)10-8-13)22-19(27-12)18(24)15-11-21-16-6-4-3-5-14(15)16;1-7-11(13(15)19)17-14(20-7)12(18)9-6-16-10-5-3-2-4-8(9)10;1-7-11(14(18)19)16-13(20-7)12(17)9-6-15-10-5-3-2-4-8(9)10;3*1-2;;1-4(2)3;/h4-7,12,14H,8-11H2,1-3H3;3-6,11,13,21H,7-10H2,1-2H3;2-6,16H,1H3;2-6,15H,1H3,(H,18,19);2*1-2H3;1H3;1H4;;1H/i;;;;2*1D;;;;
InChIKeyXPWGBQSWGRCXRX-INKPUVCWSA-N
MW1839.06 g/mol
LogP15.17
Rot. Bonds14

About deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide

deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide (PubChem CID 157229219) has the molecular formula C75H83Cl3I2N10O12S5 and a molecular weight of 1839.06 g/mol. Its IUPAC name is deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide.

Molecular Properties

Compound Namedeuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide
PubChem CID157229219
Molecular FormulaC75H83Cl3I2N10O12S5
Molecular Weight1839.06 g/mol
Exact Mass1836.21
IUPAC Namedeuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide
SMILESC.CI.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)Cl.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)O.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC1CCN(C)CC1.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC1CC[N+](C)(C)CC1.O=S(Cl)Cl.[2H]CC.[2H]CC.[I-]
InChIInChI=1S/C21H23N3O3S.C20H21N3O3S.C14H9ClN2O2S.C14H10N2O3S.2C2H6.CH3I.CH4.Cl2OS.HI/c1-13-18(21(26)27-14-8-10-24(2,3)11-9-14)23-20(28-13)19(25)16-12-22-17-7-5-4-6-15(16)17;1-12-17(20(25)26-13-7-9-23(2)10-8-13)22-19(27-12)18(24)15-11-21-16-6-4-3-5-14(15)16;1-7-11(13(15)19)17-14(20-7)12(18)9-6-16-10-5-3-2-4-8(9)10;1-7-11(14(18)19)16-13(20-7)12(17)9-6-15-10-5-3-2-4-8(9)10;3*1-2;;1-4(2)3;/h4-7,12,14H,8-11H2,1-3H3;3-6,11,13,21H,7-10H2,1-2H3;2-6,16H,1H3;2-6,15H,1H3,(H,18,19);2*1-2H3;1H3;1H4;;1H/i;;;;2*1D;;;;
InChIKeyXPWGBQSWGRCXRX-INKPUVCWSA-N
XLogP15.17
TPSA310.28 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001839.06
LogP ≤ 515.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide with MolForge

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Related Compounds

2-[2-[2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl]oxyethoxy]ethyl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 156515612
2-(2-aminoethoxy)ethanol;N-[2-(2-hydroxyethoxy)ethyl]-2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxamide;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;oxolane;thionyl dichloride
CID 157264669
methyl 2-[(E)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-[(Z)-N-hydroxy-C-(1H-indol-3-yl)carbonimidoyl]-1,3-thiazole-4-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
CID 157648162
tetrakis(1H-indole);1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-5-yl)methanone;5-methoxycarbonyl-1-methylpyrrole-2-carboxylic acid;5-methoxycarbonyl-1,3-thiazole-2-carboxylic acid;methyl 5-carbonochloridoyl-1-methylpyrrole-2-carboxylate;methyl 2-carbonochloridoyl-1,3-thiazole-5-carboxylate;methyl 5-(1H-indole-3-carbonyl)-1-methylpyrrole-2-carboxylate;methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-5-carboxylate;2-propan-2-yl-1,3-thiazole-4-carbonyl chloride;2-propan-2-yl-1,3-thiazole-5-carbonyl chloride;2-propan-2-yl-1,3-thiazole-4-carboxylic acid;2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 157794588
1H-indol-3-yl(pyrazin-2-yl)methanone;1H-indol-3-yl(pyridin-3-yl)methanone;1H-indol-3-yl(pyridin-4-yl)methanone;tris(methyl 2-methyl-1,3-thiazole-4-carboxylate)
CID 157909333
2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;propan-2-ol;propan-2-yl 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride
CID 158093736
[4-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;[4-(4,5-dihydro-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate;methyl 2-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 158133004
1H-indol-3-yl(pyrazin-2-yl)methanone;1H-indol-3-yl(pyridin-2-yl)methanone;1H-indol-3-yl(pyridin-3-yl)methanone;1H-indol-3-yl(pyridin-4-yl)methanone;tetrakis(methyl 2-methyl-1,3-thiazole-4-carboxylate)
CID 158463832
ethyl 2-[hydroxy(1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate;[4-(1-hydroxypropyl)-1,3-thiazol-2-yl]-(1H-indol-3-yl)methanone;1-[2-(1H-indole-3-carbonyl)-1,3-thiazol-4-yl]propan-1-one
CID 158851748
dioxomanganese;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[1-(2-trimethylsilylethoxymethyl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;1-(2-trimethylsilylethoxymethyl)indole-3-carbaldehyde
CID 158863454
bis(1H-indole);1H-indol-3-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;1H-indol-3-yl-(5-propan-2-yl-1,3-thiazol-2-yl)methanone;5-methoxycarbonylthiophene-2-carboxylic acid;2-propan-2-yl-1,3-thiazole-4-carbonyl chloride;5-propan-2-yl-1,3-thiazole-2-carbonyl chloride;2-propan-2-yl-1,3-thiazole-4-carboxylic acid;5-propan-2-yl-1,3-thiazole-2-carboxylic acid
CID 158921530
1H-indol-3-yl(pyrazin-2-yl)methanone;1H-indol-3-yl(pyridin-2-yl)methanone;1H-indol-3-yl(pyridin-3-yl)methanone;1H-indol-3-yl(pyridin-4-yl)methanone;methane;tetrakis(methyl 2-methyl-1,3-thiazole-4-carboxylate)
CID 158995966

Frequently Asked Questions

What is the IUPAC name of deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide?
The IUPAC name of deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide (CID 157229219) is deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide.
What is the SMILES notation for deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide?
The canonical SMILES for deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide is C.CI.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)Cl.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)O.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC1CCN(C)CC1.Cc1sc(C(=O)c2c[nH]c3ccccc23)nc1C(=O)OC1CC[N+](C)(C)CC1.O=S(Cl)Cl.[2H]CC.[2H]CC.[I-].
What is the InChIKey of deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide?
The InChIKey is XPWGBQSWGRCXRX-INKPUVCWSA-N. The full InChI is InChI=1S/C21H23N3O3S.C20H21N3O3S.C14H9ClN2O2S.C14H10N2O3S.2C2H6.CH3I.CH4.Cl2OS.HI/c1-13-18(21(26)27-14-8-10-24(2,3)11-9-14)23-20(28-13)19(25)16-12-22-17-7-5-4-6-15(16)17;1-12-17(20(25)26-13-7-9-23(2)10-8-13)22-19(27-12)18(24)15-11-21-16-6-4-3-5-14(15)16;1-7-11(13(15)19)17-14(20-7)12(18)9-6-16-10-5-3-2-4-8(9)10;1-7-11(14(18)19)16-13(20-7)12(17)9-6-15-10-5-3-2-4-8(9)10;3*1-2;;1-4(2)3;/h4-7,12,14H,8-11H2,1-3H3;3-6,11,13,21H,7-10H2,1-2H3;2-6,16H,1H3;2-6,15H,1H3,(H,18,19);2*1-2H3;1H3;1H4;;1H/i;;;;2*1D;;;;.
What are the key properties of deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide?
deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide has a molecular weight of 1839.06 g/mol, XLogP of 15.17, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;(1,1-dimethylpiperidin-1-ium-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carbonyl chloride;2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylic acid;iodomethane;methane;(1-methylpiperidin-4-yl) 2-(1H-indole-3-carbonyl)-5-methyl-1,3-thiazole-4-carboxylate;thionyl dichloride;iodide is sourced from PubChem (CID 157229219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).