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

C26H27ClN4S — CID 2158005

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

1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 2158005) has the molecular formula C26H27ClN4S and a molecular weight of 463.05 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
• PubChem CID: 2158005
• Molecular Formula: C26H27ClN4S
• Molecular Weight: 463.05 g/mol
• Exact Mass: 462.16
• IUPAC Name: 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea
• SMILES: Cc1[nH]c2ccc(Cl)cc2c1CCN(Cc1cccnc1)C(=S)NCCc1ccccc1
• InChI: InChI=1S/C26H27ClN4S/c1-19-23(24-16-22(27)9-10-25(24)30-19)12-15-31(18-21-8-5-13-28-17-21)26(32)29-14-11-20-6-3-2-4-7-20/h2-10,13,16-17,30H,11-12,14-15,18H2,1H3,(H,29,32)
• InChIKey: BWQLEQCHPGIQSK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 43.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.05
LogP ≤ 5	5.69
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 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea?

The IUPAC name of 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 2158005) is 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea.

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

The canonical SMILES for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea is Cc1[nH]c2ccc(Cl)cc2c1CCN(Cc1cccnc1)C(=S)NCCc1ccccc1.

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

The InChIKey is BWQLEQCHPGIQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4S/c1-19-23(24-16-22(27)9-10-25(24)30-19)12-15-31(18-21-8-5-13-28-17-21)26(32)29-14-11-20-6-3-2-4-7-20/h2-10,13,16-17,30H,11-12,14-15,18H2,1H3,(H,29,32).

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

1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 463.05 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-phenylethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2158005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).