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

C26H28N4O2S — CID 2158125

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

1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2158125) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
• PubChem CID: 2158125
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
• SMILES: COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccncc2)c1
• InChI: InChI=1S/C26H28N4O2S/c1-18-23(24-16-22(32-3)7-8-25(24)28-18)11-14-30(17-19-9-12-27-13-10-19)26(33)29-20-5-4-6-21(15-20)31-2/h4-10,12-13,15-16,28H,11,14,17H2,1-3H3,(H,29,33)
• InChIKey: HCBMKTCZEPAEKR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 62.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.33
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 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?

The IUPAC name of 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea (CID 2158125) is 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea.

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

The canonical SMILES for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea is COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(OC)cc23)Cc2ccncc2)c1.

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

The InChIKey is HCBMKTCZEPAEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-18-23(24-16-22(32-3)7-8-25(24)28-18)11-14-30(17-19-9-12-27-13-10-19)26(33)29-20-5-4-6-21(15-20)31-2/h4-10,12-13,15-16,28H,11,14,17H2,1-3H3,(H,29,33).

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

1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 460.60 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2158125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).