1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene

C198H253ClF3N15O13S2 — CID 158898352

IUPAC1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene
SMILESCC(=O)Nc1cccc(/C=C/C(C)C)c1.CC(C)/C=C/c1cccc(S(C)(=O)=O)c1.CC(C)C(=O)Cc1cccc(C(F)(F)F)c1.CC(C)C(=O)Nc1cccc(-c2ccccc2)c1.CC(C)C(=O)Nc1cccc(-c2cnco2)c1.CC(C)Oc1cccc(CC(=O)C(C)C)c1.CC(C)c1cc2ccc(Cl)cc2n1C.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2cn(C)nc2c1.CC(C)c1cn(C)c2ccccc12.CC(C)c1cnc2c(c1)c(C1CC1)nn2C.CC(C)c1cnn(C(C)(C)C)c1.CCOc1cccc(NC(=O)C(C)C)c1.COc1ccc(/C=C/C(C)C)cc1.COc1ccc2c(c1)cc(C(C)C)n2C.Cc1ccccc1/C=C/C(C)C
InChIInChI=1S/C16H17NO.C14H20O2.C13H17N3.C13H14N2O2.2C13H17NO.C12H14ClN.C12H13F3O.C12H17NO2.C12H15N.C12H16O2S.C12H16O.C12H16.C11H14N2.C11H12S.C10H18N2/c1-12(2)16(18)17-15-10-6-9-14(11-15)13-7-4-3-5-8-13;1-10(2)14(15)9-12-6-5-7-13(8-12)16-11(3)4;1-8(2)10-6-11-12(9-4-5-9)15-16(3)13(11)14-7-10;1-9(2)13(16)15-11-5-3-4-10(6-11)12-7-14-8-17-12;1-9(2)13-8-10-7-11(15-4)5-6-12(10)14(13)3;1-10(2)7-8-12-5-4-6-13(9-12)14-11(3)15;1-8(2)11-6-9-4-5-10(13)7-12(9)14(11)3;1-8(2)11(16)7-9-4-3-5-10(6-9)12(13,14)15;1-4-15-11-7-5-6-10(8-11)13-12(14)9(2)3;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-10(2)7-8-11-5-4-6-12(9-11)15(3,13)14;1-10(2)4-5-11-6-8-12(13-3)9-7-11;1-10(2)8-9-12-7-5-4-6-11(12)3;1-8(2)9-4-5-10-7-13(3)12-11(10)6-9;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-6-11-12(7-9)10(3,4)5/h3-12H,1-2H3,(H,17,18);5-8,10-11H,9H2,1-4H3;6-9H,4-5H2,1-3H3;3-9H,1-2H3,(H,15,16);5-9H,1-4H3;4-10H,1-3H3,(H,14,15);4-8H,1-3H3;3-6,8H,7H2,1-2H3;5-9H,4H2,1-3H3,(H,13,14);4-9H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;6-8H,1-5H3/b;;;;;8-7+;;;;;8-7+;5-4+;9-8+;;;
InChIKeyJFCRPSGAEITYLU-QFDVJWGTSA-N
MW3207.87 g/mol
LogP52.40
Rot. Bonds38

About 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene

1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene (PubChem CID 158898352) has the molecular formula C198H253ClF3N15O13S2 and a molecular weight of 3207.87 g/mol. Its IUPAC name is 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene.

Molecular Properties

Compound Name1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene
PubChem CID158898352
Molecular FormulaC198H253ClF3N15O13S2
Molecular Weight3207.87 g/mol
Exact Mass3204.87
IUPAC Name1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene
SMILESCC(=O)Nc1cccc(/C=C/C(C)C)c1.CC(C)/C=C/c1cccc(S(C)(=O)=O)c1.CC(C)C(=O)Cc1cccc(C(F)(F)F)c1.CC(C)C(=O)Nc1cccc(-c2ccccc2)c1.CC(C)C(=O)Nc1cccc(-c2cnco2)c1.CC(C)Oc1cccc(CC(=O)C(C)C)c1.CC(C)c1cc2ccc(Cl)cc2n1C.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2cn(C)nc2c1.CC(C)c1cn(C)c2ccccc12.CC(C)c1cnc2c(c1)c(C1CC1)nn2C.CC(C)c1cnn(C(C)(C)C)c1.CCOc1cccc(NC(=O)C(C)C)c1.COc1ccc(/C=C/C(C)C)cc1.COc1ccc2c(c1)cc(C(C)C)n2C.Cc1ccccc1/C=C/C(C)C
InChIInChI=1S/C16H17NO.C14H20O2.C13H17N3.C13H14N2O2.2C13H17NO.C12H14ClN.C12H13F3O.C12H17NO2.C12H15N.C12H16O2S.C12H16O.C12H16.C11H14N2.C11H12S.C10H18N2/c1-12(2)16(18)17-15-10-6-9-14(11-15)13-7-4-3-5-8-13;1-10(2)14(15)9-12-6-5-7-13(8-12)16-11(3)4;1-8(2)10-6-11-12(9-4-5-9)15-16(3)13(11)14-7-10;1-9(2)13(16)15-11-5-3-4-10(6-11)12-7-14-8-17-12;1-9(2)13-8-10-7-11(15-4)5-6-12(10)14(13)3;1-10(2)7-8-12-5-4-6-13(9-12)14-11(3)15;1-8(2)11-6-9-4-5-10(13)7-12(9)14(11)3;1-8(2)11(16)7-9-4-3-5-10(6-9)12(13,14)15;1-4-15-11-7-5-6-10(8-11)13-12(14)9(2)3;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-10(2)7-8-11-5-4-6-12(9-11)15(3,13)14;1-10(2)4-5-11-6-8-12(13-3)9-7-11;1-10(2)8-9-12-7-5-4-6-11(12)3;1-8(2)9-4-5-10-7-13(3)12-11(10)6-9;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-6-11-12(7-9)10(3,4)5/h3-12H,1-2H3,(H,17,18);5-8,10-11H,9H2,1-4H3;6-9H,4-5H2,1-3H3;3-9H,1-2H3,(H,15,16);5-9H,1-4H3;4-10H,1-3H3,(H,14,15);4-8H,1-3H3;3-6,8H,7H2,1-2H3;5-9H,4H2,1-3H3,(H,13,14);4-9H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;6-8H,1-5H3/b;;;;;8-7+;;;;;8-7+;5-4+;9-8+;;;
InChIKeyJFCRPSGAEITYLU-QFDVJWGTSA-N
XLogP52.40
TPSA328.77 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds38
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003207.87
LogP ≤ 552.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;1,4-dimethyl-5-propan-2-ylindazole;N-(3-ethoxyphenyl)-2-methylpropanamide;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;[(E)-4-methylpent-2-en-2-yl]benzene;1-methyl-3-propan-2-ylindole;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene;4-(4-propan-2-ylpyrazol-1-yl)pyridine;3-propan-2-ylquinoline
CID 157236250
1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;1,4-dimethyl-5-propan-2-ylindazole;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;1-methyl-3-propan-2-ylindole;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene;3-propan-2-ylquinoline
CID 157716798
3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;1-(2,5-dichlorophenyl)-3-methylbutan-2-one;1,2-dimethoxy-4-propan-2-ylbenzene;1,4-dimethyl-5-propan-2-ylindazole;N-(3-ethoxyphenyl)-2-methylpropanamide;1-(3-ethylphenyl)-3-methylbutan-2-one;5-methoxy-1-methyl-2-propan-2-ylindole;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;[(E)-4-methylpent-2-en-2-yl]benzene;3-methyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene;4-(4-propan-2-ylpyrazol-1-yl)pyridine;3-propan-2-ylquinoline
CID 159957534
3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;1-(2,5-dichlorophenyl)-3-methylbutan-2-one;1,2-dimethoxy-4-propan-2-ylbenzene;1,4-dimethyl-5-propan-2-ylindazole;N-(3-ethoxyphenyl)-2-methylpropanamide;1-(3-ethylphenyl)-3-methylbutan-2-one;(3S)-3-(3-ethyl-5-propan-2-ylindazol-1-yl)butanenitrile;1-[(E)-3-methylbut-1-enyl]-2-methylsulfonylbenzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;[(E)-4-methylpent-2-en-2-yl]benzene;3-methyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-one;3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene;4-(4-propan-2-ylpyrazol-1-yl)pyridine;3-propan-2-ylquinoline
CID 162261338
1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;[(E)-3-methylbut-1-enyl]benzene;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrazole;1-phenyl-3-propan-2-ylbenzene;2-propan-2-yl-1-benzothiophene
CID 160878446

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene?
The IUPAC name of 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene (CID 158898352) is 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene.
What is the SMILES notation for 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene?
The canonical SMILES for 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene is CC(=O)Nc1cccc(/C=C/C(C)C)c1.CC(C)/C=C/c1cccc(S(C)(=O)=O)c1.CC(C)C(=O)Cc1cccc(C(F)(F)F)c1.CC(C)C(=O)Nc1cccc(-c2ccccc2)c1.CC(C)C(=O)Nc1cccc(-c2cnco2)c1.CC(C)Oc1cccc(CC(=O)C(C)C)c1.CC(C)c1cc2ccc(Cl)cc2n1C.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2cn(C)nc2c1.CC(C)c1cn(C)c2ccccc12.CC(C)c1cnc2c(c1)c(C1CC1)nn2C.CC(C)c1cnn(C(C)(C)C)c1.CCOc1cccc(NC(=O)C(C)C)c1.COc1ccc(/C=C/C(C)C)cc1.COc1ccc2c(c1)cc(C(C)C)n2C.Cc1ccccc1/C=C/C(C)C.
What is the InChIKey of 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene?
The InChIKey is JFCRPSGAEITYLU-QFDVJWGTSA-N. The full InChI is InChI=1S/C16H17NO.C14H20O2.C13H17N3.C13H14N2O2.2C13H17NO.C12H14ClN.C12H13F3O.C12H17NO2.C12H15N.C12H16O2S.C12H16O.C12H16.C11H14N2.C11H12S.C10H18N2/c1-12(2)16(18)17-15-10-6-9-14(11-15)13-7-4-3-5-8-13;1-10(2)14(15)9-12-6-5-7-13(8-12)16-11(3)4;1-8(2)10-6-11-12(9-4-5-9)15-16(3)13(11)14-7-10;1-9(2)13(16)15-11-5-3-4-10(6-11)12-7-14-8-17-12;1-9(2)13-8-10-7-11(15-4)5-6-12(10)14(13)3;1-10(2)7-8-12-5-4-6-13(9-12)14-11(3)15;1-8(2)11-6-9-4-5-10(13)7-12(9)14(11)3;1-8(2)11(16)7-9-4-3-5-10(6-9)12(13,14)15;1-4-15-11-7-5-6-10(8-11)13-12(14)9(2)3;1-9(2)11-8-13(3)12-7-5-4-6-10(11)12;1-10(2)7-8-11-5-4-6-12(9-11)15(3,13)14;1-10(2)4-5-11-6-8-12(13-3)9-7-11;1-10(2)8-9-12-7-5-4-6-11(12)3;1-8(2)9-4-5-10-7-13(3)12-11(10)6-9;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-6-11-12(7-9)10(3,4)5/h3-12H,1-2H3,(H,17,18);5-8,10-11H,9H2,1-4H3;6-9H,4-5H2,1-3H3;3-9H,1-2H3,(H,15,16);5-9H,1-4H3;4-10H,1-3H3,(H,14,15);4-8H,1-3H3;3-6,8H,7H2,1-2H3;5-9H,4H2,1-3H3,(H,13,14);4-9H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-10H,1-3H3;4-8H,1-3H3;3-8H,1-2H3;6-8H,1-5H3/b;;;;;8-7+;;;;;8-7+;5-4+;9-8+;;;.
What are the key properties of 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene?
1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene has a molecular weight of 3207.87 g/mol, XLogP of 52.40, 38 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propan-2-ylpyrazole;6-chloro-1-methyl-2-propan-2-ylindole;3-cyclopropyl-1-methyl-5-propan-2-ylpyrazolo[3,4-b]pyridine;N-(3-ethoxyphenyl)-2-methylpropanamide;1-methoxy-4-[(E)-3-methylbut-1-enyl]benzene;5-methoxy-1-methyl-2-propan-2-ylindole;1-[(E)-3-methylbut-1-enyl]-3-methylsulfonylbenzene;N-[3-[(E)-3-methylbut-1-enyl]phenyl]acetamide;1-methyl-2-[(E)-3-methylbut-1-enyl]benzene;2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide;2-methyl-N-(3-phenylphenyl)propanamide;2-methyl-6-propan-2-ylindazole;1-methyl-3-propan-2-ylindole;3-methyl-1-(3-propan-2-yloxyphenyl)butan-2-one;3-methyl-1-[3-(trifluoromethyl)phenyl]butan-2-one;2-propan-2-yl-1-benzothiophene is sourced from PubChem (CID 158898352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).