1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea

C23H22ClN3O3S — CID 71843915

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea

1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea (PubChem CID 71843915) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
• PubChem CID: 71843915
• Molecular Formula: C23H22ClN3O3S
• Molecular Weight: 455.97 g/mol
• Exact Mass: 455.11
• IUPAC Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
• SMILES: COc1cc(OC)c(NC(=O)NCc2c(-c3cccs3)n(C)c3ccccc23)cc1Cl
• InChI: InChI=1S/C23H22ClN3O3S/c1-27-18-8-5-4-7-14(18)15(22(27)21-9-6-10-31-21)13-25-23(28)26-17-11-16(24)19(29-2)12-20(17)30-3/h4-12H,13H2,1-3H3,(H2,25,26,28)
• InChIKey: IUYGFQKEVIIHLS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 64.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.97
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?

The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea (CID 71843915) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea.

What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?

The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea is COc1cc(OC)c(NC(=O)NCc2c(-c3cccs3)n(C)c3ccccc23)cc1Cl.

What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?

The InChIKey is IUYGFQKEVIIHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-27-18-8-5-4-7-14(18)15(22(27)21-9-6-10-31-21)13-25-23(28)26-17-11-16(24)19(29-2)12-20(17)30-3/h4-12H,13H2,1-3H3,(H2,25,26,28).

What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?

1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea has a molecular weight of 455.97 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea is sourced from PubChem (CID 71843915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).