1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C153H185Cl3F4N14O13 — CID 157089762

About 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 157089762) has the molecular formula C153H185Cl3F4N14O13 and a molecular weight of 2610.60 g/mol. Its IUPAC name is 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
• PubChem CID: 157089762
• Molecular Formula: C153H185Cl3F4N14O13
• Molecular Weight: 2610.60 g/mol
• Exact Mass: 2607.32
• IUPAC Name: 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
• SMILES: CC(CC(=O)N1C2CC3CC1CC(Cl)(C3)C2)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(OC1CC1)(C3)C2)c1c[nH]c2cccc(F)c12.COC12CC3CC(C1)N(C(=O)CC(C)c1c[nH]c4cccc(F)c14)C(C3)C2.COC12CC3CC(C1)N(C(=O)CC(C)c1c[nH]c4cccc(F)c14)C(C3)C2.COC12CC3CC(C1)N(C(=O)CC(C)c1c[nH]c4ccccc14)C(C3)C2
• InChI: InChI=1S/C24H29FN2O2.2C22H27FN2O2.C22H28N2O2.C21H24ClFN2O.2C21H25ClN2O2/c1-14(19-13-26-21-4-2-3-20(25)23(19)21)7-22(28)27-16-8-15-9-17(27)12-24(10-15,11-16)29-18-5-6-18;2*1-13(17-12-24-19-5-3-4-18(23)21(17)19)6-20(26)25-15-7-14-8-16(25)11-22(9-14,10-15)27-2;1-14(19-13-23-20-6-4-3-5-18(19)20)7-21(25)24-16-8-15-9-17(24)12-22(10-15,11-16)26-2;1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-14-6-13-7-15(25)10-21(22,8-13)9-14;2*1-12(16-11-23-18-4-2-3-17(22)20(16)18)5-19(25)24-14-6-13-7-15(24)10-21(26,8-13)9-14/h2-4,13-18,26H,5-12H2,1H3;2*3-5,12-16,24H,6-11H2,1-2H3;3-6,13-17,23H,7-12H2,1-2H3;2-4,11-15,24H,5-10H2,1H3;2*2-4,11-15,23,26H,5-10H2,1H3
• InChIKey: AENILYFRLDJEMF-UHFFFAOYSA-N
• XLogP: 31.22
• TPSA: 330.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2610.60
LogP ≤ 5	31.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?

The IUPAC name of 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 157089762) is 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

What is the SMILES notation for 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?

The canonical SMILES for 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is CC(CC(=O)N1C2CC3CC1CC(Cl)(C3)C2)c1c[nH]c2cccc(F)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(O)(C3)C2)c1c[nH]c2cccc(Cl)c12.CC(CC(=O)N1C2CC3CC1CC(OC1CC1)(C3)C2)c1c[nH]c2cccc(F)c12.COC12CC3CC(C1)N(C(=O)CC(C)c1c[nH]c4cccc(F)c14)C(C3)C2.COC12CC3CC(C1)N(C(=O)CC(C)c1c[nH]c4cccc(F)c14)C(C3)C2.COC12CC3CC(C1)N(C(=O)CC(C)c1c[nH]c4ccccc14)C(C3)C2.

What is the InChIKey of 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?

The InChIKey is AENILYFRLDJEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2.2C22H27FN2O2.C22H28N2O2.C21H24ClFN2O.2C21H25ClN2O2/c1-14(19-13-26-21-4-2-3-20(25)23(19)21)7-22(28)27-16-8-15-9-17(27)12-24(10-15,11-16)29-18-5-6-18;2*1-13(17-12-24-19-5-3-4-18(23)21(17)19)6-20(26)25-15-7-14-8-16(25)11-22(9-14,10-15)27-2;1-14(19-13-23-20-6-4-3-5-18(19)20)7-21(25)24-16-8-15-9-17(24)12-22(10-15,11-16)26-2;1-12(16-11-24-18-4-2-3-17(23)20(16)18)5-19(26)25-14-6-13-7-15(25)10-21(22,8-13)9-14;2*1-12(16-11-23-18-4-2-3-17(22)20(16)18)5-19(25)24-14-6-13-7-15(24)10-21(26,8-13)9-14/h2-4,13-18,26H,5-12H2,1H3;2*3-5,12-16,24H,6-11H2,1-2H3;3-6,13-17,23H,7-12H2,1-2H3;2-4,11-15,24H,5-10H2,1H3;2*2-4,11-15,23,26H,5-10H2,1H3.

What are the key properties of 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?

1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 2610.60 g/mol, XLogP of 31.22, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-chloro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);1-(5-cyclopropyloxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-fluoro-1H-indol-3-yl)butan-1-one;bis(3-(4-fluoro-1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one);3-(1H-indol-3-yl)-1-(5-methoxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 157089762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).