3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

C23H23Cl2N3O — CID 4243169

About 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea

3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (PubChem CID 4243169) has the molecular formula C23H23Cl2N3O and a molecular weight of 428.36 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

Molecular Properties

• Compound Name: 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
• PubChem CID: 4243169
• Molecular Formula: C23H23Cl2N3O
• Molecular Weight: 428.36 g/mol
• Exact Mass: 427.12
• IUPAC Name: 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
• SMILES: C=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H23Cl2N3O/c1-3-12-28(23(29)26-21-11-5-10-20(24)22(21)25)16-19-9-6-13-27(19)15-18-8-4-7-17(2)14-18/h3-11,13-14H,1,12,15-16H2,2H3,(H,26,29)
• InChIKey: DODMJDHMWDGSNG-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.36
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?

The IUPAC name of 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea (CID 4243169) is 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea.

What is the SMILES notation for 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?

The canonical SMILES for 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is C=CCN(Cc1cccn1Cc1cccc(C)c1)C(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?

The InChIKey is DODMJDHMWDGSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O/c1-3-12-28(23(29)26-21-11-5-10-20(24)22(21)25)16-19-9-6-13-27(19)15-18-8-4-7-17(2)14-18/h3-11,13-14H,1,12,15-16H2,2H3,(H,26,29).

What are the key properties of 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea?

3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea has a molecular weight of 428.36 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dichlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea is sourced from PubChem (CID 4243169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).