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

C28H29N3O — CID 135622147

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

5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (PubChem CID 135622147) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
• PubChem CID: 135622147
• Molecular Formula: C28H29N3O
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.23
• IUPAC Name: 5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
• SMILES: Cc1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1
• InChI: InChI=1S/C28H29N3O/c1-20-10-15-25-24(18-20)26(28(32)30-25)27(22-8-4-2-5-9-22)29-23-13-11-21(12-14-23)19-31-16-6-3-7-17-31/h2,4-5,8-15,18,30,32H,3,6-7,16-17,19H2,1H3/b29-27+
• InChIKey: QNXJWNFYUJZTGQ-ORIPQNMZSA-N
• XLogP: 6.34
• TPSA: 51.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol (CID 135622147) is 5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol.

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

The canonical SMILES for 5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is Cc1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1.

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

The InChIKey is QNXJWNFYUJZTGQ-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H29N3O/c1-20-10-15-25-24(18-20)26(28(32)30-25)27(22-8-4-2-5-9-22)29-23-13-11-21(12-14-23)19-31-16-6-3-7-17-31/h2,4-5,8-15,18,30,32H,3,6-7,16-17,19H2,1H3/b29-27+.

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

5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol has a molecular weight of 423.56 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 135622147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).