tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole

C178H216F4N18O9S3 — CID 159741012

IUPACtert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole
SMILESCC1=NCc2cc(C)ccc21.CCC1=NCc2cc(C)ccc21.CCc1nn(C(=O)OC(C)(C)C)c2cc(C)ccc12.COc1cc(C)cs1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(C)s1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1csc(C)c1
InChIInChI=1S/C15H20N2O2.C14H20N2O2.C11H13N.C10H13FO.C10H12N2.C10H11N.C10H10.C9H9N.C9H13N.C9H10O.C8H8O2.3C7H7F.C7H9N.2C6H8N2.C6H8OS.2C6H8S.C5H7N3/c1-6-12-11-8-7-10(2)9-13(11)17(16-12)14(18)19-15(3,4)5;1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-3-11-10-5-4-8(2)6-9(10)7-12-11;1-7-4-5-8(9(11)6-7)10(2,3)12;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-10-8(2)11-6-9(10)5-7;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(7-2)8-4-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-4-2-7-5(6)8-3-4/h7-9H,6H2,1-5H3;2-5,17H,6-11H2,1H3;4-6H,3,7H2,1-2H3;4-6,12H,1-3H3;4-6H,1-3H3;3-5H,6H2,1-2H3;2-3,5-7H,4H2,1H3;2-6,10H,1H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;2*3-4H,1-2H3;2-3H,1H3,(H2,6,7,8)
InChIKeyNCLMAJZQKFVAPE-UHFFFAOYSA-N
MW2924.00 g/mol
LogP41.98
Rot. Bonds8

About tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole

tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole (PubChem CID 159741012) has the molecular formula C178H216F4N18O9S3 and a molecular weight of 2924.00 g/mol. Its IUPAC name is tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole.

Molecular Properties

Compound Nametert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole
PubChem CID159741012
Molecular FormulaC178H216F4N18O9S3
Molecular Weight2924.00 g/mol
Exact Mass2921.61
IUPAC Nametert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole
SMILESCC1=NCc2cc(C)ccc21.CCC1=NCc2cc(C)ccc21.CCc1nn(C(=O)OC(C)(C)C)c2cc(C)ccc12.COc1cc(C)cs1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(C)s1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1csc(C)c1
InChIInChI=1S/C15H20N2O2.C14H20N2O2.C11H13N.C10H13FO.C10H12N2.C10H11N.C10H10.C9H9N.C9H13N.C9H10O.C8H8O2.3C7H7F.C7H9N.2C6H8N2.C6H8OS.2C6H8S.C5H7N3/c1-6-12-11-8-7-10(2)9-13(11)17(16-12)14(18)19-15(3,4)5;1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-3-11-10-5-4-8(2)6-9(10)7-12-11;1-7-4-5-8(9(11)6-7)10(2,3)12;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-10-8(2)11-6-9(10)5-7;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(7-2)8-4-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-4-2-7-5(6)8-3-4/h7-9H,6H2,1-5H3;2-5,17H,6-11H2,1H3;4-6H,3,7H2,1-2H3;4-6,12H,1-3H3;4-6H,1-3H3;3-5H,6H2,1-2H3;2-3,5-7H,4H2,1H3;2-6,10H,1H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;2*3-4H,1-2H3;2-3H,1H3,(H2,6,7,8)
InChIKeyNCLMAJZQKFVAPE-UHFFFAOYSA-N
XLogP41.98
TPSA349.13 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002924.00
LogP ≤ 541.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole with MolForge

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Related Compounds

6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 157050189
tert-butyl 4-(4-methylpyrazol-1-yl)piperidine-1-carboxylate;2-chloro-4-methylpyridine;4,5-dimethyl-1H-pyrazole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;1-methylimidazole;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methyl-2-piperidin-1-ylpyridine;4-[2-(4-methylpyrazol-1-yl)ethyl]morpholine;5-methylpyridin-2-amine;3-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine;5-methylpyrimidin-2-amine;bis(4-methyl-5-(trifluoromethyl)-1H-pyrazole);N,N,3-trimethylaniline;3,4,5-trimethyl-1H-pyrazole
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3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-naphthalen-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
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4-tert-butyl-1H-benzimidazole;3-tert-butyl-1-benzothiophene;5-tert-butyl-1,3-benzoxazol-2-amine;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-1,3-dihydroindol-2-one;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-5,6-dimethyl-1H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;6-tert-butyl-1H-isoindole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;7-tert-butyl-6-methyl-1H-indazole;6-tert-butyl-3-methyl-1H-isoindole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157437972
3-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;[2,3-dimethoxy-5-[3-[3-(methylsulfonylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanol;4-(3,4-dimethoxyphenyl)-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine;N-[2-(dimethylamino)ethyl]-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;[2-(hydroxymethyl)-3-methoxy-5-[4-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methanol;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;[2-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]methanol
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3-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;[2,3-dimethoxy-5-[3-[3-(methylsulfonylmethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methanol;4-(3,4-dimethoxyphenyl)-3-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[2-(dimethylamino)ethyl]-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;[2-(hydroxymethyl)-3-methoxy-5-[4-(4-propan-2-ylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methanol;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;[2-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)phenyl]methanol
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3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
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3-ethyl-5-(2-methylpropyl)-1,3-benzoxazol-2-one;methane;3-methyl-5-(2-methylpropyl)-1,2-benzothiazole;2-methyl-7-(2-methylpropyl)-3,4-dihydroisoquinolin-1-one;1-methyl-7-(2-methylpropyl)-3,4-dihydroquinolin-2-one;5-(2-methylpropyl)-1-benzothiophene;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;7-(2-methylpropyl)-3,4-dihydro-1H-quinazolin-2-one;7-(2-methylpropyl)-3,4-dihydro-1H-quinolin-2-one;5-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3-propan-2-yl-1,3-benzoxazol-2-one;6-(2-methylpropyl)-[1,2,4]triazolo[1,5-a]pyridine;2,2,3,3-tetrafluoro-6-(2-methylpropyl)-1,4-benzodioxine
CID 161196778
tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;2-chloro-4-methylpyridine;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-isoindole;4,5-dimethyl-1H-pyrazole;2,5-dimethylthiophene;bis(4,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole);3-ethyl-6-methyl-1H-isoindole;2-methoxy-4-methylthiophene;5-methyl-1,3-benzodioxole;1-methylimidazole;6-methyl-1H-indene;5-methyl-1H-indole;5-methyl-2-piperidin-1-ylpyridine;3-methylpyridine;4-(5-methyl-2-pyridinyl)morpholine;5-methylpyrimidin-2-amine;bis(4-methyl-5-(trifluoromethyl)-1H-pyrazole);1,3,6-trimethylindazole;bis(3,4,5-trimethyl-1H-pyrazole)
CID 161223665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole?
The IUPAC name of tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole (CID 159741012) is tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole.
What is the SMILES notation for tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole?
The canonical SMILES for tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole is CC1=NCc2cc(C)ccc21.CCC1=NCc2cc(C)ccc21.CCc1nn(C(=O)OC(C)(C)C)c2cc(C)ccc12.COc1cc(C)cs1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(C)s1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)nn(C)c2c1.Cc1ccc2c(c1)CC=C2.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1csc(C)c1.
What is the InChIKey of tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole?
The InChIKey is NCLMAJZQKFVAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2.C14H20N2O2.C11H13N.C10H13FO.C10H12N2.C10H11N.C10H10.C9H9N.C9H13N.C9H10O.C8H8O2.3C7H7F.C7H9N.2C6H8N2.C6H8OS.2C6H8S.C5H7N3/c1-6-12-11-8-7-10(2)9-13(11)17(16-12)14(18)19-15(3,4)5;1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-3-11-10-5-4-8(2)6-9(10)7-12-11;1-7-4-5-8(9(11)6-7)10(2,3)12;1-7-4-5-9-8(2)11-12(3)10(9)6-7;1-7-3-4-10-8(2)11-6-9(10)5-7;1-8-5-6-9-3-2-4-10(9)7-8;1-7-2-3-9-8(6-7)4-5-10-9;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-3-7-8(4-6)10-5-9-7;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(7-2)8-4-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;1-4-2-7-5(6)8-3-4/h7-9H,6H2,1-5H3;2-5,17H,6-11H2,1H3;4-6H,3,7H2,1-2H3;4-6,12H,1-3H3;4-6H,1-3H3;3-5H,6H2,1-2H3;2-3,5-7H,4H2,1H3;2-6,10H,1H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;2-4H,5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;2*3-4H,1-2H3;2-3H,1H3,(H2,6,7,8).
What are the key properties of tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole?
tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole has a molecular weight of 2924.00 g/mol, XLogP of 41.98, 8 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-6-methylindazole-1-carboxylate;3,6-dimethyl-1H-isoindole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;2,5-dimethylthiophene;3-ethyl-6-methyl-1H-isoindole;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;2-methoxy-4-methylthiophene;4-methylaniline;5-methyl-1,3-benzodioxole;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;5-methyl-1H-indole;5-methylpyridin-2-amine;5-methylpyrimidin-2-amine;N,N,3-trimethylaniline;1,3,6-trimethylindazole is sourced from PubChem (CID 159741012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).