1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone

C27H31ClN2O2 — CID 58967816

IUPAC1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12
InChIInChI=1S/C27H31ClN2O2/c1-19(31)26-18-29(27-7-3-2-6-25(26)27)14-4-5-15-30-21-10-11-22(30)17-24(16-21)32-23-12-8-20(28)9-13-23/h2-3,6-9,12-13,18,21-22,24H,4-5,10-11,14-17H2,1H3
InChIKeyJZVWDKTZLUMHIT-UHFFFAOYSA-N
MW451.01 g/mol
LogP6.35
Rot. Bonds8

About 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone

1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone (PubChem CID 58967816) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone
PubChem CID58967816
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12
InChIInChI=1S/C27H31ClN2O2/c1-19(31)26-18-29(27-7-3-2-6-25(26)27)14-4-5-15-30-21-10-11-22(30)17-24(16-21)32-23-12-8-20(28)9-13-23/h2-3,6-9,12-13,18,21-22,24H,4-5,10-11,14-17H2,1H3
InChIKeyJZVWDKTZLUMHIT-UHFFFAOYSA-N
XLogP6.35
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone?
The IUPAC name of 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone (CID 58967816) is 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCCN2C3CCC2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.
What is the InChIKey of 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone?
The InChIKey is JZVWDKTZLUMHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O2/c1-19(31)26-18-29(27-7-3-2-6-25(26)27)14-4-5-15-30-21-10-11-22(30)17-24(16-21)32-23-12-8-20(28)9-13-23/h2-3,6-9,12-13,18,21-22,24H,4-5,10-11,14-17H2,1H3.
What are the key properties of 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone?
1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone has a molecular weight of 451.01 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]butyl]indol-3-yl]ethanone is sourced from PubChem (CID 58967816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).