1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one

C29H37ClN2O2 — CID 58968107

About 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one

1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one (PubChem CID 58968107) has the molecular formula C29H37ClN2O2 and a molecular weight of 481.08 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one
• PubChem CID: 58968107
• Molecular Formula: C29H37ClN2O2
• Molecular Weight: 481.08 g/mol
• Exact Mass: 480.25
• IUPAC Name: 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)c1cn(CCCN2C3CCC2CC(OC2=CC=C(Cl)CC2)C3)c2ccccc12
• InChI: InChI=1S/C29H37ClN2O2/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/h3-4,6-8,12,19-20,22-23,25H,5,9-11,13-18H2,1-2H3
• InChIKey: NKRJSTSEYGIZIF-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 34.47 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.08
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one (CID 58968107) is 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)c1cn(CCCN2C3CCC2CC(OC2=CC=C(Cl)CC2)C3)c2ccccc12.

What is the InChIKey of 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one?

The InChIKey is NKRJSTSEYGIZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN2O2/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/h3-4,6-8,12,19-20,22-23,25H,5,9-11,13-18H2,1-2H3.

What are the key properties of 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one?

1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one has a molecular weight of 481.08 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[3-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 58968107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).