3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea

C24H23ClN4S — CID 2157728

About 3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea

3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2157728) has the molecular formula C24H23ClN4S and a molecular weight of 435.00 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 2157728
• Molecular Formula: C24H23ClN4S
• Molecular Weight: 435.00 g/mol
• Exact Mass: 434.13
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
• SMILES: Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(=S)Nc1cccc(Cl)c1
• InChI: InChI=1S/C24H23ClN4S/c1-17-21(22-9-2-3-10-23(22)27-17)11-13-29(16-18-6-5-12-26-15-18)24(30)28-20-8-4-7-19(25)14-20/h2-10,12,14-15,27H,11,13,16H2,1H3,(H,28,30)
• InChIKey: IDBLJGXDJOZXHJ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 43.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea (CID 2157728) is 3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea is Cc1[nH]c2ccccc2c1CCN(Cc1cccnc1)C(=S)Nc1cccc(Cl)c1.

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

The InChIKey is IDBLJGXDJOZXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4S/c1-17-21(22-9-2-3-10-23(22)27-17)11-13-29(16-18-6-5-12-26-15-18)24(30)28-20-8-4-7-19(25)14-20/h2-10,12,14-15,27H,11,13,16H2,1H3,(H,28,30).

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

3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 435.00 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2157728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).