3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea

C26H29N3O3S — CID 4129027

About 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea

3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea (PubChem CID 4129027) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
• PubChem CID: 4129027
• Molecular Formula: C26H29N3O3S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.19
• IUPAC Name: 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
• SMILES: CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccco2)cc1
• InChI: InChI=1S/C26H29N3O3S/c1-4-31-20-9-7-19(8-10-20)28-26(33)29(17-22-6-5-15-32-22)14-13-23-18(2)27-25-12-11-21(30-3)16-24(23)25/h5-12,15-16,27H,4,13-14,17H2,1-3H3,(H,28,33)
• InChIKey: WKXLLJPYOCRWAC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 62.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea?

The IUPAC name of 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea (CID 4129027) is 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea.

What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea?

The canonical SMILES for 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea is CCOc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccco2)cc1.

What is the InChIKey of 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea?

The InChIKey is WKXLLJPYOCRWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-4-31-20-9-7-19(8-10-20)28-26(33)29(17-22-6-5-15-32-22)14-13-23-18(2)27-25-12-11-21(30-3)16-24(23)25/h5-12,15-16,27H,4,13-14,17H2,1-3H3,(H,28,33).

What are the key properties of 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea?

3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea has a molecular weight of 463.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea is sourced from PubChem (CID 4129027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).