1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone

C25H29ClN2O3 — CID 23642096

IUPAC1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3CCC(Oc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C25H29ClN2O3/c1-18(29)23-17-28(25-22(23)5-3-6-24(25)30-2)14-4-13-27-15-11-21(12-16-27)31-20-9-7-19(26)8-10-20/h3,5-10,17,21H,4,11-16H2,1-2H3
InChIKeyUEGFUPRXNCYTLW-UHFFFAOYSA-N
MW440.97 g/mol
LogP5.44
Rot. Bonds8

About 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone

1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone (PubChem CID 23642096) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
PubChem CID23642096
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
SMILESCOc1cccc2c(C(C)=O)cn(CCCN3CCC(Oc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C25H29ClN2O3/c1-18(29)23-17-28(25-22(23)5-3-6-24(25)30-2)14-4-13-27-15-11-21(12-16-27)31-20-9-7-19(26)8-10-20/h3,5-10,17,21H,4,11-16H2,1-2H3
InChIKeyUEGFUPRXNCYTLW-UHFFFAOYSA-N
XLogP5.44
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The IUPAC name of 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone (CID 23642096) is 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The canonical SMILES for 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone is COc1cccc2c(C(C)=O)cn(CCCN3CCC(Oc4ccc(Cl)cc4)CC3)c12.
What is the InChIKey of 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
The InChIKey is UEGFUPRXNCYTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-18(29)23-17-28(25-22(23)5-3-6-24(25)30-2)14-4-13-27-15-11-21(12-16-27)31-20-9-7-19(26)8-10-20/h3,5-10,17,21H,4,11-16H2,1-2H3.
What are the key properties of 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone?
1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone has a molecular weight of 440.97 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone is sourced from PubChem (CID 23642096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).