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

C26H29ClN2O2 — CID 58967557

IUPAC1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12
InChIInChI=1S/C26H29ClN2O2/c1-18(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/h2-3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1H3/t20-,21+,23?
InChIKeyNFPADGPSTJIBFK-TYABSZSSSA-N
MW436.98 g/mol
LogP5.96
Rot. Bonds7

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

1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone (PubChem CID 58967557) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
PubChem CID58967557
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12
InChIInChI=1S/C26H29ClN2O2/c1-18(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/h2-3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1H3/t20-,21+,23?
InChIKeyNFPADGPSTJIBFK-TYABSZSSSA-N
XLogP5.96
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone (CID 58967557) is 1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCN2[C@@H]3CC[C@H]2CC(Oc2ccc(Cl)cc2)C3)c2ccccc12.
What is the InChIKey of 1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
The InChIKey is NFPADGPSTJIBFK-TYABSZSSSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-18(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/h2-3,5-8,11-12,17,20-21,23H,4,9-10,13-16H2,1H3/t20-,21+,23?.
What are the key properties of 1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone?
1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone has a molecular weight of 436.98 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 58967557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).