1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea

C23H22I2N4S — CID 54427163

About 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea

1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea (PubChem CID 54427163) has the molecular formula C23H22I2N4S and a molecular weight of 640.33 g/mol. Its IUPAC name is 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea
• PubChem CID: 54427163
• Molecular Formula: C23H22I2N4S
• Molecular Weight: 640.33 g/mol
• Exact Mass: 639.97
• IUPAC Name: 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea
• SMILES: S=C(Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)Nc1ccc(I)cc1I
• InChI: InChI=1S/C23H22I2N4S/c24-15-3-5-22(20(25)11-15)28-23(30)27-16-4-6-21-18(12-16)19(13-26-21)14-7-9-29-8-1-2-17(29)10-14/h3-7,11-13,17,26H,1-2,8-10H2,(H2,27,28,30)
• InChIKey: WEXBBTGINFEKMQ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 43.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.33
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea?

The IUPAC name of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea (CID 54427163) is 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea.

What is the SMILES notation for 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea?

The canonical SMILES for 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea is S=C(Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)Nc1ccc(I)cc1I.

What is the InChIKey of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea?

The InChIKey is WEXBBTGINFEKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22I2N4S/c24-15-3-5-22(20(25)11-15)28-23(30)27-16-4-6-21-18(12-16)19(13-26-21)14-7-9-29-8-1-2-17(29)10-14/h3-7,11-13,17,26H,1-2,8-10H2,(H2,27,28,30).

What are the key properties of 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea?

1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea has a molecular weight of 640.33 g/mol, XLogP of 6.44, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea is sourced from PubChem (CID 54427163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).