[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone

C30H28ClN3O2 — CID 3899954

IUPAC[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2C)c1
InChIInChI=1S/C30H28ClN3O2/c1-21-7-6-10-26(19-21)34-22(2)27(20-28(34)23-11-13-25(31)14-12-23)30(36)33-17-15-32(16-18-33)29(35)24-8-4-3-5-9-24/h3-14,19-20H,15-18H2,1-2H3
InChIKeyOPGDBZXQGWYDMR-UHFFFAOYSA-N
MW498.03 g/mol
LogP6.01
Rot. Bonds4

About [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone

[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 3899954) has the molecular formula C30H28ClN3O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
PubChem CID3899954
Molecular FormulaC30H28ClN3O2
Molecular Weight498.03 g/mol
Exact Mass497.19
IUPAC Name[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2C)c1
InChIInChI=1S/C30H28ClN3O2/c1-21-7-6-10-26(19-21)34-22(2)27(20-28(34)23-11-13-25(31)14-12-23)30(36)33-17-15-32(16-18-33)29(35)24-8-4-3-5-9-24/h3-14,19-20H,15-18H2,1-2H3
InChIKeyOPGDBZXQGWYDMR-UHFFFAOYSA-N
XLogP6.01
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42665880
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4691657
2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 4620719
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 3993766
[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 3638952
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3873522
N-(4-chlorophenyl)-4-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42789101
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3-methoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4571098
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
CID 46126567
[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 7213876
[5-(4-chlorophenyl)-2-methyl-1-phenylpyrrol-3-yl]-(4-methylphenyl)methanone
CID 141193496

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone (CID 3899954) is [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone is Cc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2C)c1.
What is the InChIKey of [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is OPGDBZXQGWYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O2/c1-21-7-6-10-26(19-21)34-22(2)27(20-28(34)23-11-13-25(31)14-12-23)30(36)33-17-15-32(16-18-33)29(35)24-8-4-3-5-9-24/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone?
[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 498.03 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 3899954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).