2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone

C27H32ClN3O2 — CID 44534139

IUPAC2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H32ClN3O2/c28-22-5-7-23(8-6-22)33-19-27(32)31-15-9-20(10-16-31)18-30-13-11-21(12-14-30)25-17-29-26-4-2-1-3-24(25)26/h1-8,17,20-21,29H,9-16,18-19H2
InChIKeyKVIUJRYDBNNBFK-UHFFFAOYSA-N
MW466.03 g/mol
LogP5.32
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 44534139) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone
PubChem CID44534139
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Name2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1
InChIInChI=1S/C27H32ClN3O2/c28-22-5-7-23(8-6-22)33-19-27(32)31-15-9-20(10-16-31)18-30-13-11-21(12-14-30)25-17-29-26-4-2-1-3-24(25)26/h1-8,17,20-21,29H,9-16,18-19H2
InChIKeyKVIUJRYDBNNBFK-UHFFFAOYSA-N
XLogP5.32
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone (CID 44534139) is 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is KVIUJRYDBNNBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c28-22-5-7-23(8-6-22)33-19-27(32)31-15-9-20(10-16-31)18-30-13-11-21(12-14-30)25-17-29-26-4-2-1-3-24(25)26/h1-8,17,20-21,29H,9-16,18-19H2.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 466.03 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 44534139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).