1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone

C31H33ClN2O3 — CID 58967801

IUPAC1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCCC(Oc4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C31H33ClN2O3/c1-36-30-12-5-11-27-28(29(35)20-23-8-3-2-4-9-23)22-34(31(27)30)19-7-18-33-17-6-10-26(21-33)37-25-15-13-24(32)14-16-25/h2-5,8-9,11-16,22,26H,6-7,10,17-21H2,1H3
InChIKeyABECYPGESVYQOZ-UHFFFAOYSA-N
MW517.07 g/mol
LogP6.66
Rot. Bonds10

About 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone

1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone (PubChem CID 58967801) has the molecular formula C31H33ClN2O3 and a molecular weight of 517.07 g/mol. Its IUPAC name is 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
PubChem CID58967801
Molecular FormulaC31H33ClN2O3
Molecular Weight517.07 g/mol
Exact Mass516.22
IUPAC Name1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCCC(Oc4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C31H33ClN2O3/c1-36-30-12-5-11-27-28(29(35)20-23-8-3-2-4-9-23)22-34(31(27)30)19-7-18-33-17-6-10-26(21-33)37-25-15-13-24(32)14-16-25/h2-5,8-9,11-16,22,26H,6-7,10,17-21H2,1H3
InChIKeyABECYPGESVYQOZ-UHFFFAOYSA-N
XLogP6.66
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone (CID 58967801) is 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone is COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCCC(Oc4ccc(Cl)cc4)C3)c12.
What is the InChIKey of 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The InChIKey is ABECYPGESVYQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O3/c1-36-30-12-5-11-27-28(29(35)20-23-8-3-2-4-9-23)22-34(31(27)30)19-7-18-33-17-6-10-26(21-33)37-25-15-13-24(32)14-16-25/h2-5,8-9,11-16,22,26H,6-7,10,17-21H2,1H3.
What are the key properties of 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone has a molecular weight of 517.07 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-(4-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone is sourced from PubChem (CID 58967801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).