3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol

C30H28N4OS — CID 177186112

About 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol

3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol (PubChem CID 177186112) has the molecular formula C30H28N4OS and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol.

Molecular Properties

• Compound Name: 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol
• PubChem CID: 177186112
• Molecular Formula: C30H28N4OS
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.20
• IUPAC Name: 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol
• SMILES: Oc1[nH]c2ccc(-c3cscn3)cc2c1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1
• InChI: InChI=1S/C30H28N4OS/c35-30-28(25-17-23(11-14-26(25)33-30)27-19-36-20-31-27)29(22-7-3-1-4-8-22)32-24-12-9-21(10-13-24)18-34-15-5-2-6-16-34/h1,3-4,7-14,17,19-20,33,35H,2,5-6,15-16,18H2/b32-29+
• InChIKey: LGUSZFLECKFSPD-UUDCSCGESA-N
• XLogP: 7.15
• TPSA: 64.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol?

The IUPAC name of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol (CID 177186112) is 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol.

What is the SMILES notation for 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol?

The canonical SMILES for 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol is Oc1[nH]c2ccc(-c3cscn3)cc2c1/C(=N/c1ccc(CN2CCCCC2)cc1)c1ccccc1.

What is the InChIKey of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol?

The InChIKey is LGUSZFLECKFSPD-UUDCSCGESA-N. The full InChI is InChI=1S/C30H28N4OS/c35-30-28(25-17-23(11-14-26(25)33-30)27-19-36-20-31-27)29(22-7-3-1-4-8-22)32-24-12-9-21(10-13-24)18-34-15-5-2-6-16-34/h1,3-4,7-14,17,19-20,33,35H,2,5-6,15-16,18H2/b32-29+.

What are the key properties of 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol?

3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol has a molecular weight of 492.65 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-5-(1,3-thiazol-4-yl)-1H-indol-2-ol is sourced from PubChem (CID 177186112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).