1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine

C117H133F2N17O3 — CID 160663489

IUPAC1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
SMILESCC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.COc1ccc(-c2ccc3ccn(C(C)(C)C)c3c2)cc1.Cc1cc2cc(-c3cnn(C)c3)c(C#N)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)c(C(F)F)cc2n1C(C)(C)C.Cc1cc2cc(-c3cnn(C)c3)ncc2n1C(C)C.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C19H21NO.C19H19NO.C18H21F2N3.C17H18N4.C15H18N4.C15H18N2O.C14H18N2/c1-19(2,3)20-12-11-15-5-6-16(13-18(15)20)14-7-9-17(21-4)10-8-14;1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-11-6-12-7-14(13-9-21-22(5)10-13)15(17(19)20)8-16(12)23(11)18(2,3)4;1-11(2)21-12(3)5-13-6-16(14(8-18)7-17(13)21)15-9-19-20(4)10-15;1-10(2)19-11(3)5-12-6-14(16-8-15(12)19)13-7-17-18(4)9-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h5-13H,1-4H3;4-10,12H,11H2,1-3H3;6-10,17H,1-5H3;5-7,9-11H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyRLZDEPNTCBZWAP-UHFFFAOYSA-N
MW1863.46 g/mol
LogP28.23
Rot. Bonds14

About 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine

1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine (PubChem CID 160663489) has the molecular formula C117H133F2N17O3 and a molecular weight of 1863.46 g/mol. Its IUPAC name is 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
PubChem CID160663489
Molecular FormulaC117H133F2N17O3
Molecular Weight1863.46 g/mol
Exact Mass1862.07
IUPAC Name1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine
SMILESCC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.COc1ccc(-c2ccc3ccn(C(C)(C)C)c3c2)cc1.Cc1cc2cc(-c3cnn(C)c3)c(C#N)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)c(C(F)F)cc2n1C(C)(C)C.Cc1cc2cc(-c3cnn(C)c3)ncc2n1C(C)C.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1
InChIInChI=1S/C19H21NO.C19H19NO.C18H21F2N3.C17H18N4.C15H18N4.C15H18N2O.C14H18N2/c1-19(2,3)20-12-11-15-5-6-16(13-18(15)20)14-7-9-17(21-4)10-8-14;1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-11-6-12-7-14(13-9-21-22(5)10-13)15(17(19)20)8-16(12)23(11)18(2,3)4;1-11(2)21-12(3)5-13-6-16(14(8-18)7-17(13)21)15-9-19-20(4)10-15;1-10(2)19-11(3)5-12-6-14(16-8-15(12)19)13-7-17-18(4)9-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h5-13H,1-4H3;4-10,12H,11H2,1-3H3;6-10,17H,1-5H3;5-7,9-11H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3
InChIKeyRLZDEPNTCBZWAP-UHFFFAOYSA-N
XLogP28.23
TPSA212.66 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.46
LogP ≤ 528.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine with MolForge

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Related Compounds

CID 159000124
CID 159000124
3-[[3-(1,1-difluoroethoxy)phenyl]methyl]-7-[2-(1H-indazol-6-yl)ethynyl]-4,6-dimethyl-[1,2]oxazolo[4,5-c]pyridine;7-[2-(1H-indazol-5-yl)ethynyl]-3-[(3-methoxyphenyl)methyl]-6-methyl-[1,2]oxazolo[4,5-c]pyridine;2-methyl-2-[3-[[4,5,6-trimethyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazol-3-yl]methyl]phenyl]propanenitrile
CID 159424414
6-Isocyano-9-[8-(3-phenylphenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile;3-isocyano-9-[8-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]-6-(trifluoromethyl)carbazole;3-isocyano-6-phenyl-9-[8-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]carbazole;3-isocyano-9-(1-propylindazol-5-yl)-6-triphenylen-2-ylcarbazole
CID 159631851
1-Ethyl-5-methyl-2-[3-(trifluoromethyl)phenyl]indole;1-ethyl-5-methyl-2-[4-(trifluoromethyl)phenyl]indole;1-(2-methoxyethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]indole;5-methyl-1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indole;5-methyl-2-[4-(trifluoromethyl)phenyl]-1-benzofuran;5-methyl-2-[4-(trifluoromethyl)phenyl]indazole
CID 159818316
4-[4-[2,5-Bis[4-([1]benzofuro[2,3-b]carbazol-7-yl)phenyl]-4-[4-(4-isocyano-3-methylphenyl)phenyl]phenyl]phenyl]-2-(trifluoromethyl)benzonitrile;6-[3-[2,5-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[3-(3-cyano-5-isocyano-2-pyridinyl)phenyl]phenyl]phenyl]-5-isocyanopyridine-3-carbonitrile;4-[3-[4-[3-(3-cyano-4-isocyanophenyl)phenyl]-2,5-bis[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 160797212
1-[3-Tert-butyl-5-[(dimethylamino)methyl]phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(3-methylbutyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[3-tert-butyl-5-(pyrrolidin-1-ylmethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
CID 160818174
4-(1-Methylindol-5-yl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;4-(4-methylphenyl)-1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]pyridin-2-one;1-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]-4-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 161035423
6-Tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
CID 162185934
6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium
CID 59358718
6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;platinum(2+)
CID 59358976
6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium;1-phenylpyrazole
CID 59359260
3-[8-(3-Carbazol-9-ylphenyl)dibenzofuran-2-yl]-9-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]carbazole;5-[3-[4-(2-methoxy-5-methyl-3-phenylphenyl)phenyl]-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole
CID 91484456

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
The IUPAC name of 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine (CID 160663489) is 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine is CC(C)(C)c1cccc(C(=O)Cc2cccc(C#N)c2)c1.COc1ccc(-c2ccc3ccn(C(C)(C)C)c3c2)cc1.Cc1cc2cc(-c3cnn(C)c3)c(C#N)cc2n1C(C)C.Cc1cc2cc(-c3cnn(C)c3)c(C(F)F)cc2n1C(C)(C)C.Cc1cc2cc(-c3cnn(C)c3)ncc2n1C(C)C.Cn1cc(-c2ccc(C(=O)C(C)(C)C)cc2)cn1.Cn1cc(-c2cccc(C(C)(C)C)c2)cn1.
What is the InChIKey of 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
The InChIKey is RLZDEPNTCBZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO.C19H19NO.C18H21F2N3.C17H18N4.C15H18N4.C15H18N2O.C14H18N2/c1-19(2,3)20-12-11-15-5-6-16(13-18(15)20)14-7-9-17(21-4)10-8-14;1-19(2,3)17-9-5-8-16(12-17)18(21)11-14-6-4-7-15(10-14)13-20;1-11-6-12-7-14(13-9-21-22(5)10-13)15(17(19)20)8-16(12)23(11)18(2,3)4;1-11(2)21-12(3)5-13-6-16(14(8-18)7-17(13)21)15-9-19-20(4)10-15;1-10(2)19-11(3)5-12-6-14(16-8-15(12)19)13-7-17-18(4)9-13;1-15(2,3)14(18)12-7-5-11(6-8-12)13-9-16-17(4)10-13;1-14(2,3)13-7-5-6-11(8-13)12-9-15-16(4)10-12/h5-13H,1-4H3;4-10,12H,11H2,1-3H3;6-10,17H,1-5H3;5-7,9-11H,1-4H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3.
What are the key properties of 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine?
1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine has a molecular weight of 1863.46 g/mol, XLogP of 28.23, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(difluoromethyl)-2-methyl-5-(1-methylpyrazol-4-yl)indole;1-tert-butyl-6-(4-methoxyphenyl)indole;4-(3-tert-butylphenyl)-1-methylpyrazole;3-[2-(3-tert-butylphenyl)-2-oxoethyl]benzonitrile;2,2-dimethyl-1-[4-(1-methylpyrazol-4-yl)phenyl]propan-1-one;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylindole-6-carbonitrile;2-methyl-5-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrrolo[2,3-c]pyridine is sourced from PubChem (CID 160663489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).