[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone

C29H28ClN3O2 — CID 4571098

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
SMILESCOc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2C)c1
InChIInChI=1S/C29H28ClN3O2/c1-21-27(29(34)32-16-14-31(15-17-32)24-11-6-10-23(30)18-24)20-28(22-8-4-3-5-9-22)33(21)25-12-7-13-26(19-25)35-2/h3-13,18-20H,14-17H2,1-2H3
InChIKeySXBQVBPAZLZKNR-UHFFFAOYSA-N
MW486.02 g/mol
LogP6.08
Rot. Bonds5

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

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone (PubChem CID 4571098) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
PubChem CID4571098
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
SMILESCOc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2C)c1
InChIInChI=1S/C29H28ClN3O2/c1-21-27(29(34)32-16-14-31(15-17-32)24-11-6-10-23(30)18-24)20-28(22-8-4-3-5-9-22)33(21)25-12-7-13-26(19-25)35-2/h3-13,18-20H,14-17H2,1-2H3
InChIKeySXBQVBPAZLZKNR-UHFFFAOYSA-N
XLogP6.08
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 42665729
N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42666320
N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3638949
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrol-3-yl]methanone
CID 42665937
(3-chlorophenyl)-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666307
(4-hexylphenyl)-[4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 4212772
[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42785681
[5-(3-methoxyphenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
CID 42789172
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 42792065

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone (CID 4571098) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone is COc1cccc(-n2c(-c3ccccc3)cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2C)c1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
The InChIKey is SXBQVBPAZLZKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-21-27(29(34)32-16-14-31(15-17-32)24-11-6-10-23(30)18-24)20-28(22-8-4-3-5-9-22)33(21)25-12-7-13-26(19-25)35-2/h3-13,18-20H,14-17H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone has a molecular weight of 486.02 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone is sourced from PubChem (CID 4571098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).