1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone

C25H27BrN2O2 — CID 58968129

IUPAC1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2CCC(C(=O)c3ccccc3)CC2)c2c(Br)cccc12
InChIInChI=1S/C25H27BrN2O2/c1-18(29)22-17-28(24-21(22)9-5-10-23(24)26)14-6-13-27-15-11-20(12-16-27)25(30)19-7-3-2-4-8-19/h2-5,7-10,17,20H,6,11-16H2,1H3
InChIKeyGGXKSPAGRKAMDB-UHFFFAOYSA-N
MW467.41 g/mol
LogP5.59
Rot. Bonds7

About 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone

1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone (PubChem CID 58968129) has the molecular formula C25H27BrN2O2 and a molecular weight of 467.41 g/mol. Its IUPAC name is 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone
PubChem CID58968129
Molecular FormulaC25H27BrN2O2
Molecular Weight467.41 g/mol
Exact Mass466.13
IUPAC Name1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2CCC(C(=O)c3ccccc3)CC2)c2c(Br)cccc12
InChIInChI=1S/C25H27BrN2O2/c1-18(29)22-17-28(24-21(22)9-5-10-23(24)26)14-6-13-27-15-11-20(12-16-27)25(30)19-7-3-2-4-8-19/h2-5,7-10,17,20H,6,11-16H2,1H3
InChIKeyGGXKSPAGRKAMDB-UHFFFAOYSA-N
XLogP5.59
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone (CID 58968129) is 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone is CC(=O)c1cn(CCCN2CCC(C(=O)c3ccccc3)CC2)c2c(Br)cccc12.
What is the InChIKey of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone?
The InChIKey is GGXKSPAGRKAMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O2/c1-18(29)22-17-28(24-21(22)9-5-10-23(24)26)14-6-13-27-15-11-20(12-16-27)25(30)19-7-3-2-4-8-19/h2-5,7-10,17,20H,6,11-16H2,1H3.
What are the key properties of 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone?
1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone has a molecular weight of 467.41 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-benzoylpiperidin-1-yl)propyl]-7-bromoindol-3-yl]ethanone is sourced from PubChem (CID 58968129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).