[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C31H32ClN3O3 — CID 42785655

IUPAC[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c2C)CC1
InChIInChI=1S/C31H32ClN3O3/c1-4-38-30-8-6-5-7-28(30)33-17-19-34(20-18-33)31(36)27-21-29(23-9-11-24(32)12-10-23)35(22(27)2)25-13-15-26(37-3)16-14-25/h5-16,21H,4,17-20H2,1-3H3
InChIKeyVRNRRNBOVJGGPG-UHFFFAOYSA-N
MW530.07 g/mol
LogP6.48
Rot. Bonds7

About [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42785655) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID42785655
Molecular FormulaC31H32ClN3O3
Molecular Weight530.07 g/mol
Exact Mass529.21
IUPAC Name[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c2C)CC1
InChIInChI=1S/C31H32ClN3O3/c1-4-38-30-8-6-5-7-28(30)33-17-19-34(20-18-33)31(36)27-21-29(23-9-11-24(32)12-10-23)35(22(27)2)25-13-15-26(37-3)16-14-25/h5-16,21H,4,17-20H2,1-3H3
InChIKeyVRNRRNBOVJGGPG-UHFFFAOYSA-N
XLogP6.48
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
CID 3486624
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 4570149
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 7231060
[1-(2-chlorophenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 91569601
1-[4-[1-(2-ethoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 42785312
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42665897
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
[5-(4-chlorophenyl)-1-(2-methoxyphenyl)-2-methylpyrrol-3-yl]-piperidin-1-ylmethanone
CID 7213262
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665937

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 42785655) is [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c2C)CC1.
What is the InChIKey of [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is VRNRRNBOVJGGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-4-38-30-8-6-5-7-28(30)33-17-19-34(20-18-33)31(36)27-21-29(23-9-11-24(32)12-10-23)35(22(27)2)25-13-15-26(37-3)16-14-25/h5-16,21H,4,17-20H2,1-3H3.
What are the key properties of [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 530.07 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42785655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).