4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one

C191H189F3N36O22 — CID 159131647

IUPAC4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one
SMILESCC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCC2CCCCO2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCC2COCCO2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCCN(C)C)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCCN2CCOCC2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCc2ccc(C(O)C(F)(F)F)cc2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCc2ccccn2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCc2cccnc2)C1.CCOC(=O)c1cc2cc(C3=C(C)CC(C(=O)CCc4ccncc4)=N3)ncc2[nH]1
InChIInChI=1S/C27H23F3N4O3.C24H27N5O3.2C24H21N5O2.C24H26N4O3.C23H24N4O4.C23H22N4O3.C22H25N5O2/c1-14-11-21(23(35)10-5-16-3-6-17(7-4-16)25(36)27(28,29)30)33-24(14)18-8-9-20-19(12-18)13-22(32-20)26-31-15(2)34-37-26;1-15-12-20(22(30)4-3-7-29-8-10-31-11-9-29)27-23(15)17-5-6-19-18(13-17)14-21(26-19)24-25-16(2)28-32-24;1-14-10-20(22(30)8-5-16-4-3-9-25-13-16)28-23(14)17-6-7-19-18(11-17)12-21(27-19)24-26-15(2)29-31-24;1-14-11-20(22(30)9-7-18-5-3-4-10-25-18)28-23(14)16-6-8-19-17(12-16)13-21(27-19)24-26-15(2)29-31-24;1-14-11-20(22(29)9-7-18-5-3-4-10-30-18)27-23(14)16-6-8-19-17(12-16)13-21(26-19)24-25-15(2)28-31-24;1-13-9-19(21(28)6-4-17-12-29-7-8-30-17)26-22(13)15-3-5-18-16(10-15)11-20(25-18)23-24-14(2)27-31-23;1-3-30-23(29)19-12-16-11-18(25-13-20(16)26-19)22-14(2)10-17(27-22)21(28)5-4-15-6-8-24-9-7-15;1-13-10-18(20(28)6-5-9-27(3)4)25-21(13)15-7-8-17-16(11-15)12-19(24-17)22-23-14(2)26-29-22/h3-4,6-9,12-13,25,32,36H,5,10-11H2,1-2H3;5-6,13-14,26H,3-4,7-12H2,1-2H3;3-4,6-7,9,11-13,27H,5,8,10H2,1-2H3;3-6,8,10,12-13,27H,7,9,11H2,1-2H3;6,8,12-13,18,26H,3-5,7,9-11H2,1-2H3;3,5,10-11,17,25H,4,6-9,12H2,1-2H3;6-9,11-13,26H,3-5,10H2,1-2H3;7-8,11-12,24H,5-6,9-10H2,1-4H3
InChIKeyKGYXFPVKTNIZGB-UHFFFAOYSA-N
MW3397.84 g/mol
LogP35.89
Rot. Bonds52

About 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one

4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one (PubChem CID 159131647) has the molecular formula C191H189F3N36O22 and a molecular weight of 3397.84 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one
PubChem CID159131647
Molecular FormulaC191H189F3N36O22
Molecular Weight3397.84 g/mol
Exact Mass3395.47
IUPAC Name4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one
SMILESCC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCC2CCCCO2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCC2COCCO2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCCN(C)C)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCCN2CCOCC2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCc2ccc(C(O)C(F)(F)F)cc2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCc2ccccn2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCc2cccnc2)C1.CCOC(=O)c1cc2cc(C3=C(C)CC(C(=O)CCc4ccncc4)=N3)ncc2[nH]1
InChIInChI=1S/C27H23F3N4O3.C24H27N5O3.2C24H21N5O2.C24H26N4O3.C23H24N4O4.C23H22N4O3.C22H25N5O2/c1-14-11-21(23(35)10-5-16-3-6-17(7-4-16)25(36)27(28,29)30)33-24(14)18-8-9-20-19(12-18)13-22(32-20)26-31-15(2)34-37-26;1-15-12-20(22(30)4-3-7-29-8-10-31-11-9-29)27-23(15)17-5-6-19-18(13-17)14-21(26-19)24-25-16(2)28-32-24;1-14-10-20(22(30)8-5-16-4-3-9-25-13-16)28-23(14)17-6-7-19-18(11-17)12-21(27-19)24-26-15(2)29-31-24;1-14-11-20(22(30)9-7-18-5-3-4-10-25-18)28-23(14)16-6-8-19-17(12-16)13-21(27-19)24-26-15(2)29-31-24;1-14-11-20(22(29)9-7-18-5-3-4-10-30-18)27-23(14)16-6-8-19-17(12-16)13-21(26-19)24-25-15(2)28-31-24;1-13-9-19(21(28)6-4-17-12-29-7-8-30-17)26-22(13)15-3-5-18-16(10-15)11-20(25-18)23-24-14(2)27-31-23;1-3-30-23(29)19-12-16-11-18(25-13-20(16)26-19)22-14(2)10-17(27-22)21(28)5-4-15-6-8-24-9-7-15;1-13-10-18(20(28)6-5-9-27(3)4)25-21(13)15-7-8-17-16(11-15)12-19(24-17)22-23-14(2)26-29-22/h3-4,6-9,12-13,25,32,36H,5,10-11H2,1-2H3;5-6,13-14,26H,3-4,7-12H2,1-2H3;3-4,6-7,9,11-13,27H,5,8,10H2,1-2H3;3-6,8,10,12-13,27H,7,9,11H2,1-2H3;6,8,12-13,18,26H,3-5,7,9-11H2,1-2H3;3,5,10-11,17,25H,4,6-9,12H2,1-2H3;6-9,11-13,26H,3-5,10H2,1-2H3;7-8,11-12,24H,5-6,9-10H2,1-4H3
InChIKeyKGYXFPVKTNIZGB-UHFFFAOYSA-N
XLogP35.89
TPSA775.69 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds52
Heavy Atoms252
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003397.84
LogP ≤ 535.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Analyze 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one (CID 159131647) is 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one is CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCC2CCCCO2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCC2COCCO2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCCN(C)C)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCCN2CCOCC2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCc2ccc(C(O)C(F)(F)F)cc2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCc2ccccn2)C1.CC1=C(c2ccc3[nH]c(-c4nc(C)no4)cc3c2)N=C(C(=O)CCc2cccnc2)C1.CCOC(=O)c1cc2cc(C3=C(C)CC(C(=O)CCc4ccncc4)=N3)ncc2[nH]1.
What is the InChIKey of 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one?
The InChIKey is KGYXFPVKTNIZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3.C24H27N5O3.2C24H21N5O2.C24H26N4O3.C23H24N4O4.C23H22N4O3.C22H25N5O2/c1-14-11-21(23(35)10-5-16-3-6-17(7-4-16)25(36)27(28,29)30)33-24(14)18-8-9-20-19(12-18)13-22(32-20)26-31-15(2)34-37-26;1-15-12-20(22(30)4-3-7-29-8-10-31-11-9-29)27-23(15)17-5-6-19-18(13-17)14-21(26-19)24-25-16(2)28-32-24;1-14-10-20(22(30)8-5-16-4-3-9-25-13-16)28-23(14)17-6-7-19-18(11-17)12-21(27-19)24-26-15(2)29-31-24;1-14-11-20(22(30)9-7-18-5-3-4-10-25-18)28-23(14)16-6-8-19-17(12-16)13-21(27-19)24-26-15(2)29-31-24;1-14-11-20(22(29)9-7-18-5-3-4-10-30-18)27-23(14)16-6-8-19-17(12-16)13-21(26-19)24-25-15(2)28-31-24;1-13-9-19(21(28)6-4-17-12-29-7-8-30-17)26-22(13)15-3-5-18-16(10-15)11-20(25-18)23-24-14(2)27-31-23;1-3-30-23(29)19-12-16-11-18(25-13-20(16)26-19)22-14(2)10-17(27-22)21(28)5-4-15-6-8-24-9-7-15;1-13-10-18(20(28)6-5-9-27(3)4)25-21(13)15-7-8-17-16(11-15)12-19(24-17)22-23-14(2)26-29-22/h3-4,6-9,12-13,25,32,36H,5,10-11H2,1-2H3;5-6,13-14,26H,3-4,7-12H2,1-2H3;3-4,6-7,9,11-13,27H,5,8,10H2,1-2H3;3-6,8,10,12-13,27H,7,9,11H2,1-2H3;6,8,12-13,18,26H,3-5,7,9-11H2,1-2H3;3,5,10-11,17,25H,4,6-9,12H2,1-2H3;6-9,11-13,26H,3-5,10H2,1-2H3;7-8,11-12,24H,5-6,9-10H2,1-4H3.
What are the key properties of 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one?
4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one has a molecular weight of 3397.84 g/mol, XLogP of 35.89, 52 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]butan-1-one;3-(1,4-dioxan-2-yl)-1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]propan-1-one;ethyl 5-[4-methyl-2-(3-pyridin-4-ylpropanoyl)-3H-pyrrol-5-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxylate;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-4-morpholin-4-ylbutan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-(oxan-2-yl)propan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-2-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-pyridin-3-ylpropan-1-one;1-[4-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-3H-pyrrol-2-yl]-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propan-1-one is sourced from PubChem (CID 159131647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).