[3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone

C81H75Cl2N5O17S2 — CID 161480824

IUPAC[3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2cc(O)ccc12.CC(=O)c1c[nH]c2cc(OSOOc3ccccc3)ccc12.CC(=O)c1cn(C(=O)C(C)(C)C)c2cc(OC(=O)CCl)ccc12.CC(=O)c1cn(Cc2ccccc2)c2cc(OSOOc3ccccc3)ccc12.CC(C)(C)C(=O)n1ccc2ccc(OC(=O)CCl)cc21
InChIInChI=1S/C23H19NO4S.C17H18ClNO4.C16H13NO4S.C15H16ClNO3.C10H9NO2/c1-17(25)22-16-24(15-18-8-4-2-5-9-18)23-14-20(12-13-21(22)23)27-29-28-26-19-10-6-3-7-11-19;1-10(20)13-9-19(16(22)17(2,3)4)14-7-11(5-6-12(13)14)23-15(21)8-18;1-11(18)15-10-17-16-9-13(7-8-14(15)16)20-22-21-19-12-5-3-2-4-6-12;1-15(2,3)14(19)17-7-6-10-4-5-11(8-12(10)17)20-13(18)9-16;1-6(12)9-5-11-10-4-7(13)2-3-8(9)10/h2-14,16H,15H2,1H3;5-7,9H,8H2,1-4H3;2-10,17H,1H3;4-8H,9H2,1-3H3;2-5,11,13H,1H3
InChIKeyWEIFVEFNCFLNPA-UHFFFAOYSA-N
MW1525.55 g/mol
LogP19.39
Rot. Bonds20

About [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone

[3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone (PubChem CID 161480824) has the molecular formula C81H75Cl2N5O17S2 and a molecular weight of 1525.55 g/mol. Its IUPAC name is [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name[3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone
PubChem CID161480824
Molecular FormulaC81H75Cl2N5O17S2
Molecular Weight1525.55 g/mol
Exact Mass1523.40
IUPAC Name[3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone
SMILESCC(=O)c1c[nH]c2cc(O)ccc12.CC(=O)c1c[nH]c2cc(OSOOc3ccccc3)ccc12.CC(=O)c1cn(C(=O)C(C)(C)C)c2cc(OC(=O)CCl)ccc12.CC(=O)c1cn(Cc2ccccc2)c2cc(OSOOc3ccccc3)ccc12.CC(C)(C)C(=O)n1ccc2ccc(OC(=O)CCl)cc21
InChIInChI=1S/C23H19NO4S.C17H18ClNO4.C16H13NO4S.C15H16ClNO3.C10H9NO2/c1-17(25)22-16-24(15-18-8-4-2-5-9-18)23-14-20(12-13-21(22)23)27-29-28-26-19-10-6-3-7-11-19;1-10(20)13-9-19(16(22)17(2,3)4)14-7-11(5-6-12(13)14)23-15(21)8-18;1-11(18)15-10-17-16-9-13(7-8-14(15)16)20-22-21-19-12-5-3-2-4-6-12;1-15(2,3)14(19)17-7-6-10-4-5-11(8-12(10)17)20-13(18)9-16;1-6(12)9-5-11-10-4-7(13)2-3-8(9)10/h2-14,16H,15H2,1H3;5-7,9H,8H2,1-4H3;2-10,17H,1H3;4-8H,9H2,1-3H3;2-5,11,13H,1H3
InChIKeyWEIFVEFNCFLNPA-UHFFFAOYSA-N
XLogP19.39
TPSA277.00 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001525.55
LogP ≤ 519.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-3-(trifluoromethoxy)aniline;N-(2,2-dimethoxyethyl)-3,3,3-trifluoro-N-[3-(trifluoromethoxy)phenyl]propanamide;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetic acid;2-oxo-2-[6-(trifluoromethoxy)-1H-indol-3-yl]acetyl chloride;3-(trifluoromethoxy)aniline;6-(trifluoromethoxy)-1H-indole;trifluoromethyl 6-(trifluoromethoxy)indole-1-carboxylate
CID 158602268
N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide
CID 59716245
magnesium;3,4-dichloro-1-methylpyrrole-2,5-dione;ethane;1-methyl-3,4-bis(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione;6-phenylmethoxy-1H-indole;bromide
CID 157205797
2-(1-benzyl-5-butoxyindol-3-yl)-2-oxoacetamide;2-(1-benzyl-5-butoxyindol-3-yl)-2-oxoacetyl chloride;1-benzylindol-5-ol;1-benzyl-5-methoxyindole;4-(1-benzyl-3-oxamoylindol-5-yl)oxybutanoic acid;ethane;5-methoxy-1H-indole
CID 157503947
[4-(chloromethyl)phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;11-[[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]methyl]-9-methoxy-11b-methyl-1,2,5,6-tetrahydroindolizino[8,7-b]indol-3-one;9-methoxy-11b-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one;2-(6-methoxy-1H-indol-3-yl)ethanamine;4-oxopentanoic acid
CID 157546196
N-[4-amino-1-[2-[[1-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;N-[4-amino-1-[2-[[1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide;N-[4-amino-1-[2-[[1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide
CID 157692482
N-[4-amino-1-[2-[[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;N-[4-amino-1-[2-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-methylidenepyrrolidine-2-carboxamide;N-[4-amino-1-[2-[[3-(4-hydroxyphenyl)-1-[[3-(1H-indol-3-yl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 157985014
magnesium;4-acetylbenzoyl chloride;dichloromethane;ethane;(4-hydroxyphenyl)-(1H-indol-3-yl)methanone;1H-indole;1H-indol-3-yl-(4-methoxyphenyl)methanone;[1-(4-methoxybenzoyl)indol-3-yl]-(4-methoxyphenyl)methanone;oxolane;tribromoborane;bromide
CID 158556646
1-benzyl-6-cyclopentyloxy-N-[(3,4-difluorophenyl)methyl]-2-propan-2-ylindole-3-carboxamide;1-benzyl-N-[(3,4-difluorophenyl)methyl]-6-methoxy-2-propan-2-ylindole-3-carboxamide;1-benzyl-6-methoxy-2-propan-2-ylindole;1-benzyl-6-methoxy-2-propan-2-ylindole-3-carboxylic acid;carbanide;chloroethane;ethanol;methyl 1-benzyl-6-methoxyindole-2-carboxylate;methyl 6-methoxy-1H-indole-2-carboxylate;palladium;phenylmethanamine
CID 158777659
5-fluoro-6-phenylmethoxy-1H-indole;5-fluoro-6-phenylmethoxy-1H-indole-2-carboxylic acid;2-(5-fluoro-6-phenylmethoxy-1H-indol-3-yl)-N,N-dimethylethanamine;2-(5-fluoro-6-phenylmethoxy-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide;methyl 5-fluoro-6-phenylmethoxy-1H-indole-2-carboxylate
CID 159158854
3-[6-acetyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-e]indol-5-yl]benzoic acid;tert-butyl 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoate;3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]benzoic acid;methane
CID 159379225
1-acetyl-6-methoxy-2H-indol-3-one;1-(2-amino-4-methoxyphenyl)-2-chloroethanone;N-[2-(2-chloroacetyl)-5-methoxyphenyl]acetamide;3-methoxyaniline;methyl 2-(1-acetyl-6-hydroxyindol-3-yl)acetate;methyl 2-(1-acetyl-6-methoxyindol-3-yl)acetate
CID 159434827

Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone?
The IUPAC name of [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone (CID 161480824) is [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone.
What is the SMILES notation for [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone?
The canonical SMILES for [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone is CC(=O)c1c[nH]c2cc(O)ccc12.CC(=O)c1c[nH]c2cc(OSOOc3ccccc3)ccc12.CC(=O)c1cn(C(=O)C(C)(C)C)c2cc(OC(=O)CCl)ccc12.CC(=O)c1cn(Cc2ccccc2)c2cc(OSOOc3ccccc3)ccc12.CC(C)(C)C(=O)n1ccc2ccc(OC(=O)CCl)cc21.
What is the InChIKey of [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone?
The InChIKey is WEIFVEFNCFLNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S.C17H18ClNO4.C16H13NO4S.C15H16ClNO3.C10H9NO2/c1-17(25)22-16-24(15-18-8-4-2-5-9-18)23-14-20(12-13-21(22)23)27-29-28-26-19-10-6-3-7-11-19;1-10(20)13-9-19(16(22)17(2,3)4)14-7-11(5-6-12(13)14)23-15(21)8-18;1-11(18)15-10-17-16-9-13(7-8-14(15)16)20-22-21-19-12-5-3-2-4-6-12;1-15(2,3)14(19)17-7-6-10-4-5-11(8-12(10)17)20-13(18)9-16;1-6(12)9-5-11-10-4-7(13)2-3-8(9)10/h2-14,16H,15H2,1H3;5-7,9H,8H2,1-4H3;2-10,17H,1H3;4-8H,9H2,1-3H3;2-5,11,13H,1H3.
What are the key properties of [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone?
[3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone has a molecular weight of 1525.55 g/mol, XLogP of 19.39, 20 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(1-benzyl-6-phenylperoxysulfanyloxyindol-3-yl)ethanone;[1-(2,2-dimethylpropanoyl)indol-6-yl] 2-chloroacetate;1-(6-hydroxy-1H-indol-3-yl)ethanone;1-(6-phenylperoxysulfanyloxy-1H-indol-3-yl)ethanone is sourced from PubChem (CID 161480824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).