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

C33H37ClN2O3 — CID 58967765

IUPAC1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCC(CCOc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C33H37ClN2O3/c1-38-32-10-5-9-29-30(31(37)23-26-7-3-2-4-8-26)24-36(33(29)32)19-6-18-35-20-15-25(16-21-35)17-22-39-28-13-11-27(34)12-14-28/h2-5,7-14,24-25H,6,15-23H2,1H3
InChIKeyKBRQZMKGHBZGRH-UHFFFAOYSA-N
MW545.12 g/mol
LogP7.30
Rot. Bonds12

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

1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone (PubChem CID 58967765) has the molecular formula C33H37ClN2O3 and a molecular weight of 545.12 g/mol. Its IUPAC name is 1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
PubChem CID58967765
Molecular FormulaC33H37ClN2O3
Molecular Weight545.12 g/mol
Exact Mass544.25
IUPAC Name1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCC(CCOc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C33H37ClN2O3/c1-38-32-10-5-9-29-30(31(37)23-26-7-3-2-4-8-26)24-36(33(29)32)19-6-18-35-20-15-25(16-21-35)17-22-39-28-13-11-27(34)12-14-28/h2-5,7-14,24-25H,6,15-23H2,1H3
InChIKeyKBRQZMKGHBZGRH-UHFFFAOYSA-N
XLogP7.30
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.12
LogP ≤ 57.30
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-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The IUPAC name of 1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone (CID 58967765) is 1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone is COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCC(CCOc4ccc(Cl)cc4)CC3)c12.
What is the InChIKey of 1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
The InChIKey is KBRQZMKGHBZGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN2O3/c1-38-32-10-5-9-29-30(31(37)23-26-7-3-2-4-8-26)24-36(33(29)32)19-6-18-35-20-15-25(16-21-35)17-22-39-28-13-11-27(34)12-14-28/h2-5,7-14,24-25H,6,15-23H2,1H3.
What are the key properties of 1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone?
1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone has a molecular weight of 545.12 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-[2-(4-chlorophenoxy)ethyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-2-phenylethanone is sourced from PubChem (CID 58967765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).