3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea

C27H30N4O3S — CID 2158080

About 3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea

3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2158080) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 2158080
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: 3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
• SMILES: COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2cccnc2)c1
• InChI: InChI=1S/C27H30N4O3S/c1-18-22(23-14-20(32-2)7-9-24(23)29-18)11-13-31(17-19-6-5-12-28-16-19)27(35)30-25-15-21(33-3)8-10-26(25)34-4/h5-10,12,14-16,29H,11,13,17H2,1-4H3,(H,30,35)
• InChIKey: YZIZECKGKHLGNO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 71.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea (CID 2158080) is 3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea.

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

The canonical SMILES for 3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(OC)c(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2cccnc2)c1.

What is the InChIKey of 3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea?

The InChIKey is YZIZECKGKHLGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-18-22(23-14-20(32-2)7-9-24(23)29-18)11-13-31(17-19-6-5-12-28-16-19)27(35)30-25-15-21(33-3)8-10-26(25)34-4/h5-10,12,14-16,29H,11,13,17H2,1-4H3,(H,30,35).

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

3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 490.63 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethoxyphenyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2158080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).