1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone

C24H26BrClN2O2 — CID 58967690

IUPAC1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2CCC(Oc3ccccc3Cl)CC2)c2cc(Br)ccc12
InChIInChI=1S/C24H26BrClN2O2/c1-17(29)21-16-28(23-15-18(25)7-8-20(21)23)12-4-11-27-13-9-19(10-14-27)30-24-6-3-2-5-22(24)26/h2-3,5-8,15-16,19H,4,9-14H2,1H3
InChIKeyRDPMCEJDXHLTSG-UHFFFAOYSA-N
MW489.84 g/mol
LogP6.19
Rot. Bonds7

About 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone

1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone (PubChem CID 58967690) has the molecular formula C24H26BrClN2O2 and a molecular weight of 489.84 g/mol. Its IUPAC name is 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
PubChem CID58967690
Molecular FormulaC24H26BrClN2O2
Molecular Weight489.84 g/mol
Exact Mass488.09
IUPAC Name1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone
SMILESCC(=O)c1cn(CCCN2CCC(Oc3ccccc3Cl)CC2)c2cc(Br)ccc12
InChIInChI=1S/C24H26BrClN2O2/c1-17(29)21-16-28(23-15-18(25)7-8-20(21)23)12-4-11-27-13-9-19(10-14-27)30-24-6-3-2-5-22(24)26/h2-3,5-8,15-16,19H,4,9-14H2,1H3
InChIKeyRDPMCEJDXHLTSG-UHFFFAOYSA-N
XLogP6.19
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The IUPAC name of 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone (CID 58967690) is 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone.
What is the SMILES notation for 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The canonical SMILES for 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone is CC(=O)c1cn(CCCN2CCC(Oc3ccccc3Cl)CC2)c2cc(Br)ccc12.
What is the InChIKey of 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
The InChIKey is RDPMCEJDXHLTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN2O2/c1-17(29)21-16-28(23-15-18(25)7-8-20(21)23)12-4-11-27-13-9-19(10-14-27)30-24-6-3-2-5-22(24)26/h2-3,5-8,15-16,19H,4,9-14H2,1H3.
What are the key properties of 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone?
1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone has a molecular weight of 489.84 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]indol-3-yl]ethanone is sourced from PubChem (CID 58967690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).