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

C31H30N6O2S — CID 139942578

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 139942578) has the molecular formula C31H30N6O2S and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
• PubChem CID: 139942578
• Molecular Formula: C31H30N6O2S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
• SMILES: COc1ccc(NC(=S)N(CCc2cncn2Cc2ccc(C#N)cc2)Cc2c[nH]c3ccc(OC)cc23)cc1
• InChI: InChI=1S/C31H30N6O2S/c1-38-27-9-7-25(8-10-27)35-31(40)36(20-24-17-34-30-12-11-28(39-2)15-29(24)30)14-13-26-18-33-21-37(26)19-23-5-3-22(16-32)4-6-23/h3-12,15,17-18,21,34H,13-14,19-20H2,1-2H3,(H,35,40)
• InChIKey: RZDIELIBLPPWQG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 91.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea?

The IUPAC name of 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea (CID 139942578) is 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea.

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

The canonical SMILES for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(CCc2cncn2Cc2ccc(C#N)cc2)Cc2c[nH]c3ccc(OC)cc23)cc1.

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

The InChIKey is RZDIELIBLPPWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2S/c1-38-27-9-7-25(8-10-27)35-31(40)36(20-24-17-34-30-12-11-28(39-2)15-29(24)30)14-13-26-18-33-21-37(26)19-23-5-3-22(16-32)4-6-23/h3-12,15,17-18,21,34H,13-14,19-20H2,1-2H3,(H,35,40).

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

1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 550.69 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-[(5-methoxy-1H-indol-3-yl)methyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 139942578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).