bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one

C81H93Cl3N6O6 — CID 160776754

About bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one

bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one (PubChem CID 160776754) has the molecular formula C81H93Cl3N6O6 and a molecular weight of 1353.03 g/mol. Its IUPAC name is bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one
• PubChem CID: 160776754
• Molecular Formula: C81H93Cl3N6O6
• Molecular Weight: 1353.03 g/mol
• Exact Mass: 1350.62
• IUPAC Name: bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one
• SMILES: CC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.CC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.CC(C)CC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12
• InChI: InChI=1S/C29H35ClN2O2.2C26H29ClN2O2/c1-20(2)16-29(33)27-19-31(28-7-4-3-6-26(27)28)14-5-15-32-22-10-11-23(32)18-25(17-22)34-24-12-8-21(30)9-13-24;2*1-18(30)25-17-28(26-6-3-2-5-24(25)26)13-4-14-29-20-9-10-21(29)16-23(15-20)31-22-11-7-19(27)8-12-22/h3-4,6-9,12-13,19-20,22-23,25H,5,10-11,14-18H2,1-2H3;2*2-3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1H3/t;2*20-,21+,23?
• InChIKey: SAARENMFSADLOE-GEEWGWSDSA-N
• XLogP: 18.91
• TPSA: 103.41 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.03
LogP ≤ 5	18.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one?

The IUPAC name of bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one (CID 160776754) is bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one.

What is the SMILES notation for bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one?

The canonical SMILES for bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one is CC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.CC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.CC(C)CC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.

What is the InChIKey of bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one?

The InChIKey is SAARENMFSADLOE-GEEWGWSDSA-N. The full InChI is InChI=1S/C29H35ClN2O2.2C26H29ClN2O2/c1-20(2)16-29(33)27-19-31(28-7-4-3-6-26(27)28)14-5-15-32-22-10-11-23(32)18-25(17-22)34-24-12-8-21(30)9-13-24;2*1-18(30)25-17-28(26-6-3-2-5-24(25)26)13-4-14-29-20-9-10-21(29)16-23(15-20)31-22-11-7-19(27)8-12-22/h3-4,6-9,12-13,19-20,22-23,25H,5,10-11,14-18H2,1-2H3;2*2-3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1H3/t;2*20-,21+,23?.

What are the key properties of bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one?

bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one has a molecular weight of 1353.03 g/mol, XLogP of 18.91, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone);1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 160776754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).