1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone

C23H27Cl2N3O3 — CID 110659089

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)c(C)n1C1CC1
InChIInChI=1S/C23H27Cl2N3O3/c1-15-11-19(16(2)28(15)18-4-5-18)21(29)13-26-7-9-27(10-8-26)23(30)14-31-22-6-3-17(24)12-20(22)25/h3,6,11-12,18H,4-5,7-10,13-14H2,1-2H3
InChIKeyQQHQAZBOVHHUJQ-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.15
Rot. Bonds7

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone (PubChem CID 110659089) has the molecular formula C23H27Cl2N3O3 and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
PubChem CID110659089
Molecular FormulaC23H27Cl2N3O3
Molecular Weight464.39 g/mol
Exact Mass463.14
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)c(C)n1C1CC1
InChIInChI=1S/C23H27Cl2N3O3/c1-15-11-19(16(2)28(15)18-4-5-18)21(29)13-26-7-9-27(10-8-26)23(30)14-31-22-6-3-17(24)12-20(22)25/h3,6,11-12,18H,4-5,7-10,13-14H2,1-2H3
InChIKeyQQHQAZBOVHHUJQ-UHFFFAOYSA-N
XLogP4.15
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone (CID 110659089) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone is Cc1cc(C(=O)CN2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone?
The InChIKey is QQHQAZBOVHHUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3/c1-15-11-19(16(2)28(15)18-4-5-18)21(29)13-26-7-9-27(10-8-26)23(30)14-31-22-6-3-17(24)12-20(22)25/h3,6,11-12,18H,4-5,7-10,13-14H2,1-2H3.
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone has a molecular weight of 464.39 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110659089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).