1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole

C177H233F4N13O12 — CID 159750681

IUPAC1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole
SMILESCC(C)(C)c1cc2ccccc2[nH]1.CC(C)C(=O)Cc1ccc2c(c1)OCO2.CC(C)C(=O)Cc1ccc2cn(C)nc2c1.CC(C)C(=O)Cc1ccccc1Oc1ccccc1.CC(C)C(=O)Nc1cccc(OC2COC2)c1.CC(C)Cn1cc(C(C)C)cn1.CC(C)NC(=O)c1cccc(C(C)(C)C)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(NC(=O)OC(C)(C)C)cc1.CC(C)c1cccc(C(F)F)c1.CC(C)c1cnn(C(C)c2ccccc2)c1.CCCn1c(C(C)C)cc2ccccc21.Cc1c(C(C)(C)C)cnn1-c1ccccc1.Cc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C17H18O2.2C14H18N2.C14H21NO2.C14H21NO.C14H19N.C13H16N2O.C13H17NO3.C12H15N.C12H14O3.C11H16.C10H12F2.C10H18N2.C9H10F2/c1-13(2)16(18)12-14-8-6-7-11-17(14)19-15-9-4-3-5-10-15;1-11-13(14(2,3)4)10-15-16(11)12-8-6-5-7-9-12;1-11(2)14-9-15-16(10-14)12(3)13-7-5-4-6-8-13;1-10(2)11-6-8-12(9-7-11)15-13(16)17-14(3,4)5;1-10(2)15-13(16)11-7-6-8-12(9-11)14(3,4)5;1-4-9-15-13-8-6-5-7-12(13)10-14(15)11(2)3;1-9(2)13(16)7-10-4-5-11-8-15(3)14-12(11)6-10;1-9(2)13(15)14-10-4-3-5-11(6-10)17-12-7-16-8-12;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-8(2)10(13)5-9-3-4-11-12(6-9)15-7-14-11;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-4-3-5-9(6-8)10(11)12;1-8(2)6-12-7-10(5-11-12)9(3)4;1-6(2)7-3-4-8(10)9(11)5-7/h3-11,13H,12H2,1-2H3;5-10H,1-4H3;4-12H,1-3H3;6-10H,1-5H3,(H,15,16);6-10H,1-5H3,(H,15,16);5-8,10-11H,4,9H2,1-3H3;4-6,8-9H,7H2,1-3H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);4-8,13H,1-3H3;3-4,6,8H,5,7H2,1-2H3;5-8H,1-4H3;3-7,10H,1-2H3;5,7-9H,6H2,1-4H3;3-6H,1-2H3
InChIKeyNDPNIRPAUMDJIW-UHFFFAOYSA-N
MW2810.88 g/mol
LogP45.77
Rot. Bonds33

About 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole

1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole (PubChem CID 159750681) has the molecular formula C177H233F4N13O12 and a molecular weight of 2810.88 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole
PubChem CID159750681
Molecular FormulaC177H233F4N13O12
Molecular Weight2810.88 g/mol
Exact Mass2808.80
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole
SMILESCC(C)(C)c1cc2ccccc2[nH]1.CC(C)C(=O)Cc1ccc2c(c1)OCO2.CC(C)C(=O)Cc1ccc2cn(C)nc2c1.CC(C)C(=O)Cc1ccccc1Oc1ccccc1.CC(C)C(=O)Nc1cccc(OC2COC2)c1.CC(C)Cn1cc(C(C)C)cn1.CC(C)NC(=O)c1cccc(C(C)(C)C)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(NC(=O)OC(C)(C)C)cc1.CC(C)c1cccc(C(F)F)c1.CC(C)c1cnn(C(C)c2ccccc2)c1.CCCn1c(C(C)C)cc2ccccc21.Cc1c(C(C)(C)C)cnn1-c1ccccc1.Cc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C17H18O2.2C14H18N2.C14H21NO2.C14H21NO.C14H19N.C13H16N2O.C13H17NO3.C12H15N.C12H14O3.C11H16.C10H12F2.C10H18N2.C9H10F2/c1-13(2)16(18)12-14-8-6-7-11-17(14)19-15-9-4-3-5-10-15;1-11-13(14(2,3)4)10-15-16(11)12-8-6-5-7-9-12;1-11(2)14-9-15-16(10-14)12(3)13-7-5-4-6-8-13;1-10(2)11-6-8-12(9-7-11)15-13(16)17-14(3,4)5;1-10(2)15-13(16)11-7-6-8-12(9-11)14(3,4)5;1-4-9-15-13-8-6-5-7-12(13)10-14(15)11(2)3;1-9(2)13(16)7-10-4-5-11-8-15(3)14-12(11)6-10;1-9(2)13(15)14-10-4-3-5-11(6-10)17-12-7-16-8-12;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-8(2)10(13)5-9-3-4-11-12(6-9)15-7-14-11;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-4-3-5-9(6-8)10(11)12;1-8(2)6-12-7-10(5-11-12)9(3)4;1-6(2)7-3-4-8(10)9(11)5-7/h3-11,13H,12H2,1-2H3;5-10H,1-4H3;4-12H,1-3H3;6-10H,1-5H3,(H,15,16);6-10H,1-5H3,(H,15,16);5-8,10-11H,4,9H2,1-3H3;4-6,8-9H,7H2,1-3H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);4-8,13H,1-3H3;3-4,6,8H,5,7H2,1-2H3;5-8H,1-4H3;3-7,10H,1-2H3;5,7-9H,6H2,1-4H3;3-6H,1-2H3
InChIKeyNDPNIRPAUMDJIW-UHFFFAOYSA-N
XLogP45.77
TPSA285.89 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002810.88
LogP ≤ 545.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole with MolForge

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Related Compounds

2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethyl-2,3-dihydroindole;1,6-dimethyl-2,3-dihydroindole;1,4-dimethylindole;2-fluoro-2,4-dimethyl-1,3-benzodioxole;4-fluoro-5-methyl-1,3-benzodioxole;4-fluoro-7-methyl-1,3-benzodioxole;7-fluoro-4-methyl-2,3-dihydro-1-benzofuran;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole;4-methyl-2,3-dihydro-1-benzofuran;5-methyl-2,3-dihydroinden-1-one;6-methyl-2,3-dihydro-1H-indole;5-methyl-1,3-dihydroindol-2-one;6-methyl-1H-indene;4-methyl-1H-indole
CID 158928204
1-(1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indazol-5-yl)butane-1,4-dione;1-(2-ethylphenyl)-4-(1H-indol-5-yl)butane-1,4-dione
CID 160049069
2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethyl-2,3-dihydroindole;1,6-dimethyl-2,3-dihydroindole;1,4-dimethylindole;2-fluoro-2,4-dimethyl-1,3-benzodioxole;4-fluoro-5-methyl-1,3-benzodioxole;4-fluoro-7-methyl-1,3-benzodioxole;7-fluoro-4-methyl-2,3-dihydro-1-benzofuran;4-methyl-1,3-benzodioxole;5-methyl-1,3-benzodioxole;4-methyl-2,3-dihydro-1-benzofuran;5-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydroinden-1-one;5-methyl-1,3-dihydroindol-2-one;6-methyl-1H-indene;4-methyl-1H-indole
CID 160844012
2,2-difluoro-5-methyl-1,3-benzodioxole;1,4-dimethyl-2,3-dihydroindole;1,6-dimethyl-2,3-dihydroindole;1,4-dimethylindole;2-fluoro-2,4-dimethyl-1,3-benzodioxole;4-fluoro-5-methyl-1,3-benzodioxole;4-fluoro-7-methyl-1,3-benzodioxole;7-fluoro-4-methyl-2,3-dihydro-1-benzofuran;4-methyl-1,3-benzodioxole;4-methyl-2,3-dihydro-1-benzofuran;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-2,3-dihydro-1H-indene;5-methyl-2,3-dihydroinden-1-one;5-methyl-1,3-dihydroindol-2-one;6-methyl-1H-indene;4-methyl-1H-indole
CID 162131171
3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-N-(pyridin-3-ylmethyl)-2H-indazole-5-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-2,2-dimethyl-5-oxooxolane-3-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;N-[6-fluoro-3-[(E)-2-(4-fluorophenyl)ethenyl]-1H-indazol-5-yl]-3-oxocyclopentane-1-carboxamide
CID 157133267
6-[2-(1,3-benzodioxol-5-yl)acetyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;tert-butyl N-[4-[(4R)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl]phenyl]carbamate;(4R)-6-(3,4-difluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(2-methylindazol-6-yl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-9-(1-propylindol-2-yl)-1,2,3,5-tetrahydro-1-benzazepin-4-one
CID 157811457
1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1-ethylindole;2-tert-butyl-1H-indole;5-tert-butyl-1-methylindazole-3-carbonitrile;4-tert-butyl-5-methyl-1-phenylpyrazole;1-tert-butyl-3-(2-methylsulfonylethyl)benzene;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;[(E)-2,3-dimethylbut-1-enyl]benzene;1,3-dimethyl-5-propan-2-ylbenzene;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;N-[(4-propan-2-ylphenyl)methyl]methanesulfonamide;4-(3-propan-2-ylphenyl)morpholine
CID 158132938
1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl 2-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1,2-difluoro-4-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;N-(3-methoxyphenyl)-2-methylpropanamide;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole
CID 158283202
1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;4-tert-butyl-1-chloro-2-methylbenzene;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole
CID 159339242
1,3-benzodioxol-5-yl-[4-(3,5-diphenylpyrazol-1-yl)piperidin-1-yl]methanone;3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[2-(5-methyl-1H-indol-3-yl)ethyl]propanamide
CID 160168332

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole (CID 159750681) is 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole is CC(C)(C)c1cc2ccccc2[nH]1.CC(C)C(=O)Cc1ccc2c(c1)OCO2.CC(C)C(=O)Cc1ccc2cn(C)nc2c1.CC(C)C(=O)Cc1ccccc1Oc1ccccc1.CC(C)C(=O)Nc1cccc(OC2COC2)c1.CC(C)Cn1cc(C(C)C)cn1.CC(C)NC(=O)c1cccc(C(C)(C)C)c1.CC(C)c1ccc(F)c(F)c1.CC(C)c1ccc(NC(=O)OC(C)(C)C)cc1.CC(C)c1cccc(C(F)F)c1.CC(C)c1cnn(C(C)c2ccccc2)c1.CCCn1c(C(C)C)cc2ccccc21.Cc1c(C(C)(C)C)cnn1-c1ccccc1.Cc1cc(C)cc(C(C)C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole?
The InChIKey is NDPNIRPAUMDJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2.2C14H18N2.C14H21NO2.C14H21NO.C14H19N.C13H16N2O.C13H17NO3.C12H15N.C12H14O3.C11H16.C10H12F2.C10H18N2.C9H10F2/c1-13(2)16(18)12-14-8-6-7-11-17(14)19-15-9-4-3-5-10-15;1-11-13(14(2,3)4)10-15-16(11)12-8-6-5-7-9-12;1-11(2)14-9-15-16(10-14)12(3)13-7-5-4-6-8-13;1-10(2)11-6-8-12(9-7-11)15-13(16)17-14(3,4)5;1-10(2)15-13(16)11-7-6-8-12(9-11)14(3,4)5;1-4-9-15-13-8-6-5-7-12(13)10-14(15)11(2)3;1-9(2)13(16)7-10-4-5-11-8-15(3)14-12(11)6-10;1-9(2)13(15)14-10-4-3-5-11(6-10)17-12-7-16-8-12;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-8(2)10(13)5-9-3-4-11-12(6-9)15-7-14-11;1-8(2)11-6-9(3)5-10(4)7-11;1-7(2)8-4-3-5-9(6-8)10(11)12;1-8(2)6-12-7-10(5-11-12)9(3)4;1-6(2)7-3-4-8(10)9(11)5-7/h3-11,13H,12H2,1-2H3;5-10H,1-4H3;4-12H,1-3H3;6-10H,1-5H3,(H,15,16);6-10H,1-5H3,(H,15,16);5-8,10-11H,4,9H2,1-3H3;4-6,8-9H,7H2,1-3H3;3-6,9,12H,7-8H2,1-2H3,(H,14,15);4-8,13H,1-3H3;3-4,6,8H,5,7H2,1-2H3;5-8H,1-4H3;3-7,10H,1-2H3;5,7-9H,6H2,1-4H3;3-6H,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole?
1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole has a molecular weight of 2810.88 g/mol, XLogP of 45.77, 33 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-methylbutan-2-one;2-tert-butyl-1H-indole;4-tert-butyl-5-methyl-1-phenylpyrazole;3-tert-butyl-N-propan-2-ylbenzamide;tert-butyl N-(4-propan-2-ylphenyl)carbamate;1-(difluoromethyl)-3-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;1,3-dimethyl-5-propan-2-ylbenzene;3-methyl-1-(2-methylindazol-6-yl)butan-2-one;2-methyl-N-[3-(oxetan-3-yloxy)phenyl]propanamide;3-methyl-1-(2-phenoxyphenyl)butan-2-one;1-(2-methylpropyl)-4-propan-2-ylpyrazole;1-(1-phenylethyl)-4-propan-2-ylpyrazole;2-propan-2-yl-1-propylindole is sourced from PubChem (CID 159750681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).