1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

C26H28N4OS — CID 2157828

About 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2157828) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 2157828
• Molecular Formula: C26H28N4OS
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.20
• IUPAC Name: 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
• SMILES: COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccnc2)cc1
• InChI: InChI=1S/C26H28N4OS/c1-18-6-11-25-24(15-18)23(19(2)28-25)12-14-30(17-20-5-4-13-27-16-20)26(32)29-21-7-9-22(31-3)10-8-21/h4-11,13,15-16,28H,12,14,17H2,1-3H3,(H,29,32)
• InChIKey: MDLQWIDRYVHYBI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 53.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 2157828) is 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

What is the SMILES notation for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

The canonical SMILES for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccnc2)cc1.

What is the InChIKey of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

The InChIKey is MDLQWIDRYVHYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-18-6-11-25-24(15-18)23(19(2)28-25)12-14-30(17-20-5-4-13-27-16-20)26(32)29-21-7-9-22(31-3)10-8-21/h4-11,13,15-16,28H,12,14,17H2,1-3H3,(H,29,32).

What are the key properties of 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?

1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 444.60 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2157828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).