1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol

C188H268Cl2F3N15O12S3 — CID 157318661

IUPAC1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol
SMILESC/C(C1=CC=C(C#N)CC1)=C(\F)C(C)(C)C.CC(C)(C)C(=O)N[C@@H]1CCOc2ccccc21.CC(C)(C)C=Cc1ccccc1S(N)(=O)=O.CC(C)(C)c1cc2ccccc2n1S(=O)(=O)Cc1ccccc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cnn(S(C)(=O)=O)c1.CC(C)/C=C/C1CCCCC1.CC(C)c1ccc(C(C)(C)O)cc1.CC(C)c1ccc(F)c(Cl)c1.CC[C@@H](NC(=O)C(C)(C)C)c1ccccc1.COc1ccc(F)cc1C(C)C.Cc1c(C(C)C)cnn1C(C)C.Cc1c(C(C)C)n(C)c2ccccc12.Cc1c(Cl)cccc1C(C)C.Cn1nc(C(C)(C)C)c2c1CCCC2
InChIInChI=1S/C19H21NO2S.C14H18FN.C14H19NO2.C14H21NO.C13H17N.C12H20N2.C12H17NO2S.C12H18O.C11H15NO.C11H20.C10H13Cl.C10H13FO.C10H18N2.C9H10ClF.C9H14N2.C8H14N2O2S/c1-19(2,3)18-13-16-11-7-8-12-17(16)20(18)23(21,22)14-15-9-5-4-6-10-15;1-10(13(15)14(2,3)4)12-7-5-11(9-16)6-8-12;1-14(2,3)13(16)15-11-8-9-17-12-7-5-4-6-10(11)12;1-5-12(11-9-7-6-8-10-11)15-13(16)14(2,3)4;1-9(2)13-10(3)11-7-5-6-8-12(11)14(13)4;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)9-8-10-6-4-5-7-11(10)16(13,14)15;1-9(2)10-5-7-11(8-6-10)12(3,4)13;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)9-6-8(11)4-5-10(9)12-3;1-7(2)10-6-11-12(8(3)4)9(10)5;1-6(2)7-3-4-9(11)8(10)5-7;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2,3)7-5-9-10(6-7)13(4,11)12/h4-13H,14H2,1-3H3;5,7H,6,8H2,1-4H3;4-7,11H,8-9H2,1-3H3,(H,15,16);6-10,12H,5H2,1-4H3,(H,15,16);5-9H,1-4H3;5-8H2,1-4H3;4-9H,1-3H3,(H2,13,14,15);5-9,13H,1-4H3;4-7H,1-3H3,(H2,12,13);8-11H,3-7H2,1-2H3;4-7H,1-3H3;4-7H,1-3H3;6-8H,1-5H3;3-6H,1-2H3;4-6H,1-3H3,(H2,10,11);5-6H,1-4H3/b;13-10+;;;;;;;;9-8+;;;;;;/t;;11-;12-;;;;;;;;;;;;/m..11............/s1
InChIKeyBDXCVYYUWNEYMV-ZZHJXUKTSA-N
MW3154.41 g/mol
LogP48.41
Rot. Bonds23

About 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol

1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol (PubChem CID 157318661) has the molecular formula C188H268Cl2F3N15O12S3 and a molecular weight of 3154.41 g/mol. Its IUPAC name is 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol
PubChem CID157318661
Molecular FormulaC188H268Cl2F3N15O12S3
Molecular Weight3154.41 g/mol
Exact Mass3150.93
IUPAC Name1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol
SMILESC/C(C1=CC=C(C#N)CC1)=C(\F)C(C)(C)C.CC(C)(C)C(=O)N[C@@H]1CCOc2ccccc21.CC(C)(C)C=Cc1ccccc1S(N)(=O)=O.CC(C)(C)c1cc2ccccc2n1S(=O)(=O)Cc1ccccc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cnn(S(C)(=O)=O)c1.CC(C)/C=C/C1CCCCC1.CC(C)c1ccc(C(C)(C)O)cc1.CC(C)c1ccc(F)c(Cl)c1.CC[C@@H](NC(=O)C(C)(C)C)c1ccccc1.COc1ccc(F)cc1C(C)C.Cc1c(C(C)C)cnn1C(C)C.Cc1c(C(C)C)n(C)c2ccccc12.Cc1c(Cl)cccc1C(C)C.Cn1nc(C(C)(C)C)c2c1CCCC2
InChIInChI=1S/C19H21NO2S.C14H18FN.C14H19NO2.C14H21NO.C13H17N.C12H20N2.C12H17NO2S.C12H18O.C11H15NO.C11H20.C10H13Cl.C10H13FO.C10H18N2.C9H10ClF.C9H14N2.C8H14N2O2S/c1-19(2,3)18-13-16-11-7-8-12-17(16)20(18)23(21,22)14-15-9-5-4-6-10-15;1-10(13(15)14(2,3)4)12-7-5-11(9-16)6-8-12;1-14(2,3)13(16)15-11-8-9-17-12-7-5-4-6-10(11)12;1-5-12(11-9-7-6-8-10-11)15-13(16)14(2,3)4;1-9(2)13-10(3)11-7-5-6-8-12(11)14(13)4;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)9-8-10-6-4-5-7-11(10)16(13,14)15;1-9(2)10-5-7-11(8-6-10)12(3,4)13;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)9-6-8(11)4-5-10(9)12-3;1-7(2)10-6-11-12(8(3)4)9(10)5;1-6(2)7-3-4-9(11)8(10)5-7;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2,3)7-5-9-10(6-7)13(4,11)12/h4-13H,14H2,1-3H3;5,7H,6,8H2,1-4H3;4-7,11H,8-9H2,1-3H3,(H,15,16);6-10,12H,5H2,1-4H3,(H,15,16);5-9H,1-4H3;5-8H2,1-4H3;4-9H,1-3H3,(H2,13,14,15);5-9,13H,1-4H3;4-7H,1-3H3,(H2,12,13);8-11H,3-7H2,1-2H3;4-7H,1-3H3;4-7H,1-3H3;6-8H,1-5H3;3-6H,1-2H3;4-6H,1-3H3,(H2,10,11);5-6H,1-4H3/b;13-10+;;;;;;;;9-8+;;;;;;/t;;11-;12-;;;;;;;;;;;;/m..11............/s1
InChIKeyBDXCVYYUWNEYMV-ZZHJXUKTSA-N
XLogP48.41
TPSA394.44 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003154.41
LogP ≤ 548.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-2-chloro-1-fluorobenzene;4-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;1-chloro-2-methyl-3-propan-2-ylbenzene;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;4-methylpent-2-ynylbenzene;2-(4-propan-2-ylphenyl)propan-2-ol;trimethyl(3-methylbut-1-ynyl)silane
CID 159166999
1-benzylsulfonyl-2-tert-butylindole;4-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-2-propan-2-yl-3-propylindole;propan-2-yloxymethylbenzene
CID 159331601
1-benzylsulfonyl-2-tert-butylindole;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;1-methyl-2-propan-2-yl-3-propylindole;4-propan-2-ylbenzamide;propan-2-yloxymethylbenzene
CID 160655341
1-benzylsulfonyl-2-tert-butylindole;2-[5-tert-butyl-3-(1-methylpyrazol-4-yl)indazol-1-yl]ethanol;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;3,3-dimethylbut-1-ynylcyclohexane;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]benzonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;methyl 3-tert-butyl-1-methylindole-6-carboxylate;4-methylpent-2-ynylbenzene;1-methylsulfonyl-4-propan-2-ylpyrazole;4-propan-2-ylbenzamide;2-(4-propan-2-ylphenyl)propan-2-ol
CID 161048125
1-benzylsulfonyl-2-tert-butylindole;4-tert-butyl-2-methylpyridine;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;bis(1,3-dimethyl-2-propan-2-ylindole);1,3-di(propan-2-yl)benzene;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-methyl-5-propan-2-ylfuran;1-methyl-2-propan-2-yl-3-propylindole;propan-2-yloxymethylbenzene
CID 161496606

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol?
The IUPAC name of 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol (CID 157318661) is 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol.
What is the SMILES notation for 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol?
The canonical SMILES for 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol is C/C(C1=CC=C(C#N)CC1)=C(\F)C(C)(C)C.CC(C)(C)C(=O)N[C@@H]1CCOc2ccccc21.CC(C)(C)C=Cc1ccccc1S(N)(=O)=O.CC(C)(C)c1cc2ccccc2n1S(=O)(=O)Cc1ccccc1.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(N)nc1.CC(C)(C)c1cnn(S(C)(=O)=O)c1.CC(C)/C=C/C1CCCCC1.CC(C)c1ccc(C(C)(C)O)cc1.CC(C)c1ccc(F)c(Cl)c1.CC[C@@H](NC(=O)C(C)(C)C)c1ccccc1.COc1ccc(F)cc1C(C)C.Cc1c(C(C)C)cnn1C(C)C.Cc1c(C(C)C)n(C)c2ccccc12.Cc1c(Cl)cccc1C(C)C.Cn1nc(C(C)(C)C)c2c1CCCC2.
What is the InChIKey of 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol?
The InChIKey is BDXCVYYUWNEYMV-ZZHJXUKTSA-N. The full InChI is InChI=1S/C19H21NO2S.C14H18FN.C14H19NO2.C14H21NO.C13H17N.C12H20N2.C12H17NO2S.C12H18O.C11H15NO.C11H20.C10H13Cl.C10H13FO.C10H18N2.C9H10ClF.C9H14N2.C8H14N2O2S/c1-19(2,3)18-13-16-11-7-8-12-17(16)20(18)23(21,22)14-15-9-5-4-6-10-15;1-10(13(15)14(2,3)4)12-7-5-11(9-16)6-8-12;1-14(2,3)13(16)15-11-8-9-17-12-7-5-4-6-10(11)12;1-5-12(11-9-7-6-8-10-11)15-13(16)14(2,3)4;1-9(2)13-10(3)11-7-5-6-8-12(11)14(13)4;1-12(2,3)11-9-7-5-6-8-10(9)14(4)13-11;1-12(2,3)9-8-10-6-4-5-7-11(10)16(13,14)15;1-9(2)10-5-7-11(8-6-10)12(3,4)13;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)9-5-4-6-10(11)8(9)3;1-7(2)9-6-8(11)4-5-10(9)12-3;1-7(2)10-6-11-12(8(3)4)9(10)5;1-6(2)7-3-4-9(11)8(10)5-7;1-9(2,3)7-4-5-8(10)11-6-7;1-8(2,3)7-5-9-10(6-7)13(4,11)12/h4-13H,14H2,1-3H3;5,7H,6,8H2,1-4H3;4-7,11H,8-9H2,1-3H3,(H,15,16);6-10,12H,5H2,1-4H3,(H,15,16);5-9H,1-4H3;5-8H2,1-4H3;4-9H,1-3H3,(H2,13,14,15);5-9,13H,1-4H3;4-7H,1-3H3,(H2,12,13);8-11H,3-7H2,1-2H3;4-7H,1-3H3;4-7H,1-3H3;6-8H,1-5H3;3-6H,1-2H3;4-6H,1-3H3,(H2,10,11);5-6H,1-4H3/b;13-10+;;;;;;;;9-8+;;;;;;/t;;11-;12-;;;;;;;;;;;;/m..11............/s1.
What are the key properties of 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol?
1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol has a molecular weight of 3154.41 g/mol, XLogP of 48.41, 23 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2-tert-butylindole;4-tert-butylbenzamide;4-tert-butyl-1-methylsulfonylpyrazole;3-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole;5-tert-butylpyridin-2-amine;2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-methyl-3-propan-2-ylbenzene;N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2,2-dimethylpropanamide;2-(3,3-dimethylbut-1-enyl)benzenesulfonamide;2,2-dimethyl-N-[(1R)-1-phenylpropyl]propanamide;1,3-dimethyl-2-propan-2-ylindole;4-[(E)-3-fluoro-4,4-dimethylpent-2-en-2-yl]cyclohexa-1,3-diene-1-carbonitrile;4-fluoro-1-methoxy-2-propan-2-ylbenzene;[(E)-3-methylbut-1-enyl]cyclohexane;5-methyl-1,4-di(propan-2-yl)pyrazole;2-(4-propan-2-ylphenyl)propan-2-ol is sourced from PubChem (CID 157318661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).