(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C23H29N3O — CID 16545592

About (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 16545592) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 16545592
• Molecular Formula: C23H29N3O
• Molecular Weight: 363.51 g/mol
• Exact Mass: 363.23
• IUPAC Name: (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
• SMILES: CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C(C)C)c1C
• InChI: InChI=1S/C23H29N3O/c1-7-11-26-17(5)12-19(18(26)6)13-20(14-24)23(27)25-22-16(4)9-8-10-21(22)15(2)3/h8-10,12-13,15H,7,11H2,1-6H3,(H,25,27)/b20-13+
• InChIKey: FUMRQELNUJNEAT-DEDYPNTBSA-N
• XLogP: 5.49
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 16545592) is (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is CCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C(C)C)c1C.

What is the InChIKey of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is FUMRQELNUJNEAT-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H29N3O/c1-7-11-26-17(5)12-19(18(26)6)13-20(14-24)23(27)25-22-16(4)9-8-10-21(22)15(2)3/h8-10,12-13,15H,7,11H2,1-6H3,(H,25,27)/b20-13+.

What are the key properties of (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?

(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 363.51 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 16545592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).