2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile

C180H215Cl4F4N25O20 — CID 158036524

IUPAC2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
SMILESCC(C(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ncc(OC3CC3)c(F)c12.COc1ccc2[nH]cc(C(C)(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1Cl.COc1ccc2[nH]cc(C(C)(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1F.COc1ccc2[nH]cc(C(C)(C)C(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1Cl.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1F.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1F
InChIInChI=1S/C24H28ClN3O2.C24H28FN3O2.C23H29ClN2O3.C23H28FN3O3.C22H25ClN4O2.C22H25FN4O2.C21H26ClN3O3.C21H26FN3O3/c2*1-22(2,16-11-27-17-5-6-18(30-4)20(25)19(16)17)21(29)28-14-7-23(3)8-15(28)10-24(9-14,12-23)13-26;1-21(2,15-11-25-16-5-6-17(29-4)19(24)18(15)16)20(27)26-13-7-22(3)8-14(26)10-23(28,9-13)12-22;1-12(16-9-25-20-18(16)19(24)17(10-26-20)30-15-3-4-15)21(28)27-13-5-22(2)6-14(27)8-23(29,7-13)11-22;2*1-12(15-8-25-19-17(15)18(23)16(29-3)9-26-19)20(28)27-13-4-21(2)5-14(27)7-22(6-13,10-21)11-24;2*1-11(14-8-23-18-16(14)17(22)15(28-3)9-24-18)19(26)25-12-4-20(2)5-13(25)7-21(27,6-12)10-20/h2*5-6,11,14-15,27H,7-10,12H2,1-4H3;5-6,11,13-14,25,28H,7-10,12H2,1-4H3;9-10,12-15,29H,3-8,11H2,1-2H3,(H,25,26);2*8-9,12-14H,4-7,10H2,1-3H3,(H,25,26);2*8-9,11-13,27H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyFHUUDXFYHVDWFF-UHFFFAOYSA-N
MW3266.66 g/mol
LogP32.91
Rot. Bonds25

About 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile

2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile (PubChem CID 158036524) has the molecular formula C180H215Cl4F4N25O20 and a molecular weight of 3266.66 g/mol. Its IUPAC name is 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
PubChem CID158036524
Molecular FormulaC180H215Cl4F4N25O20
Molecular Weight3266.66 g/mol
Exact Mass3262.53
IUPAC Name2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
SMILESCC(C(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ncc(OC3CC3)c(F)c12.COc1ccc2[nH]cc(C(C)(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1Cl.COc1ccc2[nH]cc(C(C)(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1F.COc1ccc2[nH]cc(C(C)(C)C(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1Cl.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1F.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1F
InChIInChI=1S/C24H28ClN3O2.C24H28FN3O2.C23H29ClN2O3.C23H28FN3O3.C22H25ClN4O2.C22H25FN4O2.C21H26ClN3O3.C21H26FN3O3/c2*1-22(2,16-11-27-17-5-6-18(30-4)20(25)19(16)17)21(29)28-14-7-23(3)8-15(28)10-24(9-14,12-23)13-26;1-21(2,15-11-25-16-5-6-17(29-4)19(24)18(15)16)20(27)26-13-7-22(3)8-14(26)10-23(28,9-13)12-22;1-12(16-9-25-20-18(16)19(24)17(10-26-20)30-15-3-4-15)21(28)27-13-5-22(2)6-14(27)8-23(29,7-13)11-22;2*1-12(15-8-25-19-17(15)18(23)16(29-3)9-26-19)20(28)27-13-4-21(2)5-14(27)7-22(6-13,10-21)11-24;2*1-11(14-8-23-18-16(14)17(22)15(28-3)9-24-18)19(26)25-12-4-20(2)5-13(25)7-21(27,6-12)10-20/h2*5-6,11,14-15,27H,7-10,12H2,1-4H3;5-6,11,13-14,25,28H,7-10,12H2,1-4H3;9-10,12-15,29H,3-8,11H2,1-2H3,(H,25,26);2*8-9,12-14H,4-7,10H2,1-3H3,(H,25,26);2*8-9,11-13,27H,4-7,10H2,1-3H3,(H,23,24)
InChIKeyFHUUDXFYHVDWFF-UHFFFAOYSA-N
XLogP32.91
TPSA603.17 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003266.66
LogP ≤ 532.91
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Analyze 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile?
The IUPAC name of 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile (CID 158036524) is 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile.
What is the SMILES notation for 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile?
The canonical SMILES for 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile is CC(C(=O)N1C2CC3(C)CC1CC(O)(C2)C3)c1c[nH]c2ncc(OC3CC3)c(F)c12.COc1ccc2[nH]cc(C(C)(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1Cl.COc1ccc2[nH]cc(C(C)(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1F.COc1ccc2[nH]cc(C(C)(C)C(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1Cl.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(C#N)(C4)C5)c2c1F.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1Cl.COc1cnc2[nH]cc(C(C)C(=O)N3C4CC5(C)CC3CC(O)(C4)C5)c2c1F.
What is the InChIKey of 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile?
The InChIKey is FHUUDXFYHVDWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2.C24H28FN3O2.C23H29ClN2O3.C23H28FN3O3.C22H25ClN4O2.C22H25FN4O2.C21H26ClN3O3.C21H26FN3O3/c2*1-22(2,16-11-27-17-5-6-18(30-4)20(25)19(16)17)21(29)28-14-7-23(3)8-15(28)10-24(9-14,12-23)13-26;1-21(2,15-11-25-16-5-6-17(29-4)19(24)18(15)16)20(27)26-13-7-22(3)8-14(26)10-23(28,9-13)12-22;1-12(16-9-25-20-18(16)19(24)17(10-26-20)30-15-3-4-15)21(28)27-13-5-22(2)6-14(27)8-23(29,7-13)11-22;2*1-12(15-8-25-19-17(15)18(23)16(29-3)9-26-19)20(28)27-13-4-21(2)5-14(27)7-22(6-13,10-21)11-24;2*1-11(14-8-23-18-16(14)17(22)15(28-3)9-24-18)19(26)25-12-4-20(2)5-13(25)7-21(27,6-12)10-20/h2*5-6,11,14-15,27H,7-10,12H2,1-4H3;5-6,11,13-14,25,28H,7-10,12H2,1-4H3;9-10,12-15,29H,3-8,11H2,1-2H3,(H,25,26);2*8-9,12-14H,4-7,10H2,1-3H3,(H,25,26);2*8-9,11-13,27H,4-7,10H2,1-3H3,(H,23,24).
What are the key properties of 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile?
2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile has a molecular weight of 3266.66 g/mol, XLogP of 32.91, 25 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methylpropan-1-one;2-[2-(4-chloro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-chloro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-indol-3-yl)-2-methylpropanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(5-hydroxy-7-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;2-[2-(4-fluoro-5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)propanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile is sourced from PubChem (CID 158036524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).