(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

About (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (PubChem CID 42923371) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.

Molecular Properties

Compound Name	(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
PubChem CID	42923371
Molecular Formula	C23H28N2O3
Molecular Weight	380.49 g/mol
Exact Mass	380.21
IUPAC Name	(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
SMILES	CCOc1cc2c(cc1NC(=O)/C=C/c1cc(C)n(C3CC3)c1C)OC(C)C2
InChI	InChI=1S/C23H28N2O3/c1-5-27-22-12-18-11-15(3)28-21(18)13-20(22)24-23(26)9-6-17-10-14(2)25(16(17)4)19-7-8-19/h6,9-10,12-13,15,19H,5,7-8,11H2,1-4H3,(H,24,26)/b9-6+
InChIKey	PHNGAGMGRBJCMD-RMKNXTFCSA-N
XLogP	4.81
TPSA	52.49 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.49
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?

The IUPAC name of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide (CID 42923371) is (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?

The canonical SMILES for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is CCOc1cc2c(cc1NC(=O)/C=C/c1cc(C)n(C3CC3)c1C)OC(C)C2.

What is the InChIKey of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?

The InChIKey is PHNGAGMGRBJCMD-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-5-27-22-12-18-11-15(3)28-21(18)13-20(22)24-23(26)9-6-17-10-14(2)25(16(17)4)19-7-8-19/h6,9-10,12-13,15,19H,5,7-8,11H2,1-4H3,(H,24,26)/b9-6+.

What are the key properties of (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide?

(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide has a molecular weight of 380.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide is sourced from PubChem (CID 42923371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).