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

C25H25ClN4OS — CID 2158038

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

1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 2158038) has the molecular formula C25H25ClN4OS and a molecular weight of 465.02 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
• PubChem CID: 2158038
• Molecular Formula: C25H25ClN4OS
• Molecular Weight: 465.02 g/mol
• Exact Mass: 464.14
• IUPAC Name: 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
• SMILES: COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2ccncc2)cc1
• InChI: InChI=1S/C25H25ClN4OS/c1-17-22(23-15-19(26)3-8-24(23)28-17)11-14-30(16-18-9-12-27-13-10-18)25(32)29-20-4-6-21(31-2)7-5-20/h3-10,12-13,15,28H,11,14,16H2,1-2H3,(H,29,32)
• InChIKey: VFYLCFBMEXSDOX-UHFFFAOYSA-N
• XLogP: 5.98
• 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	465.02
LogP ≤ 5	5.98
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-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?

The IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea (CID 2158038) is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea.

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

The canonical SMILES for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCc2c(C)[nH]c3ccc(Cl)cc23)Cc2ccncc2)cc1.

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

The InChIKey is VFYLCFBMEXSDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4OS/c1-17-22(23-15-19(26)3-8-24(23)28-17)11-14-30(16-18-9-12-27-13-10-18)25(32)29-20-4-6-21(31-2)7-5-20/h3-10,12-13,15,28H,11,14,16H2,1-2H3,(H,29,32).

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

1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 465.02 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2158038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).