(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide

C21H23N3O2 — CID 56800528

IUPAC(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)NCc3cc(C)no3)c2C)cc1
InChIInChI=1S/C21H23N3O2/c1-14-5-8-19(9-6-14)24-16(3)12-18(17(24)4)7-10-21(25)22-13-20-11-15(2)23-26-20/h5-12H,13H2,1-4H3,(H,22,25)/b10-7+
InChIKeyGPROAYSZMWUBRW-JXMROGBWSA-N
MW349.43 g/mol
LogP4.03
Rot. Bonds5

About (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide

(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide (PubChem CID 56800528) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide
PubChem CID56800528
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide
SMILESCc1ccc(-n2c(C)cc(/C=C/C(=O)NCc3cc(C)no3)c2C)cc1
InChIInChI=1S/C21H23N3O2/c1-14-5-8-19(9-6-14)24-16(3)12-18(17(24)4)7-10-21(25)22-13-20-11-15(2)23-26-20/h5-12H,13H2,1-4H3,(H,22,25)/b10-7+
InChIKeyGPROAYSZMWUBRW-JXMROGBWSA-N
XLogP4.03
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide (CID 56800528) is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide is Cc1ccc(-n2c(C)cc(/C=C/C(=O)NCc3cc(C)no3)c2C)cc1.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide?
The InChIKey is GPROAYSZMWUBRW-JXMROGBWSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-5-8-19(9-6-14)24-16(3)12-18(17(24)4)7-10-21(25)22-13-20-11-15(2)23-26-20/h5-12H,13H2,1-4H3,(H,22,25)/b10-7+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide?
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 4.03, 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]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide is sourced from PubChem (CID 56800528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).