(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

C24H29N5O — CID 166204814

IUPAC(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)N3CCN(Cc4ncc[nH]4)CC3)c2C)cc1
InChIInChI=1S/C24H29N5O/c1-18-4-7-22(8-5-18)29-19(2)16-21(20(29)3)6-9-24(30)28-14-12-27(13-15-28)17-23-25-10-11-26-23/h4-11,16H,12-15,17H2,1-3H3,(H,25,26)/b9-6+
InChIKeyKSSRORCKGOCQSO-RMKNXTFCSA-N
MW403.53 g/mol
LogP3.48
Rot. Bonds5

About (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 166204814) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID166204814
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)N3CCN(Cc4ncc[nH]4)CC3)c2C)cc1
InChIInChI=1S/C24H29N5O/c1-18-4-7-22(8-5-18)29-19(2)16-21(20(29)3)6-9-24(30)28-14-12-27(13-15-28)17-23-25-10-11-26-23/h4-11,16H,12-15,17H2,1-3H3,(H,25,26)/b9-6+
InChIKeyKSSRORCKGOCQSO-RMKNXTFCSA-N
XLogP3.48
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 17418148
(E)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-en-1-one
CID 56511246
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817436
2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55461361
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 8023208
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
(E)-1-(azetidin-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 17441452
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-en-1-one
CID 134056404
4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid
CID 146143215
3-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 127316122
3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]prop-2-enamide
CID 72692291
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 55742205

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one (CID 166204814) is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(-n2c(C)cc(/C=C/C(=O)N3CCN(Cc4ncc[nH]4)CC3)c2C)cc1.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KSSRORCKGOCQSO-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H29N5O/c1-18-4-7-22(8-5-18)29-19(2)16-21(20(29)3)6-9-24(30)28-14-12-27(13-15-28)17-23-25-10-11-26-23/h4-11,16H,12-15,17H2,1-3H3,(H,25,26)/b9-6+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 403.53 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166204814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).