1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one

C29H35ClN2O2 — CID 58967550

IUPAC1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12
InChIInChI=1S/C29H35ClN2O2/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/h3-4,6-9,12-13,19-20,22-23,25H,5,10-11,14-18H2,1-2H3
InChIKeyMJGJRUMIEUFJFC-UHFFFAOYSA-N
MW479.06 g/mol
LogP6.99
Rot. Bonds9

About 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one

1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one (PubChem CID 58967550) has the molecular formula C29H35ClN2O2 and a molecular weight of 479.06 g/mol. Its IUPAC name is 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 Name1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one
PubChem CID58967550
Molecular FormulaC29H35ClN2O2
Molecular Weight479.06 g/mol
Exact Mass478.24
IUPAC Name1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12
InChIInChI=1S/C29H35ClN2O2/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/h3-4,6-9,12-13,19-20,22-23,25H,5,10-11,14-18H2,1-2H3
InChIKeyMJGJRUMIEUFJFC-UHFFFAOYSA-N
XLogP6.99
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one (CID 58967550) is 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 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 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)c1cn(CCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.
What is the InChIKey of 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 MJGJRUMIEUFJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O2/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/h3-4,6-9,12-13,19-20,22-23,25H,5,10-11,14-18H2,1-2H3.
What are the key properties of 1-[1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one?
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 479.06 g/mol, XLogP of 6.99, 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-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 58967550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).