4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide

C32H34N4O4 — CID 155000553

About 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide

4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide (PubChem CID 155000553) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide
• PubChem CID: 155000553
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide
• SMILES: Cc1cc2c(/C(=N/c3ccc(C(=O)NCCN4CCC(CO)CC4)cc3)c3ccccc3)c(O)[nH]c2cc1C=O
• InChI: InChI=1S/C32H34N4O4/c1-21-17-27-28(18-25(21)20-38)35-32(40)29(27)30(23-5-3-2-4-6-23)34-26-9-7-24(8-10-26)31(39)33-13-16-36-14-11-22(19-37)12-15-36/h2-10,17-18,20,22,35,37,40H,11-16,19H2,1H3,(H,33,39)/b34-30+
• InChIKey: XMARPOKYLOSDSX-VBMGMRCRSA-N
• XLogP: 4.60
• TPSA: 118.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide?

The IUPAC name of 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide (CID 155000553) is 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide is Cc1cc2c(/C(=N/c3ccc(C(=O)NCCN4CCC(CO)CC4)cc3)c3ccccc3)c(O)[nH]c2cc1C=O.

What is the InChIKey of 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide?

The InChIKey is XMARPOKYLOSDSX-VBMGMRCRSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-21-17-27-28(18-25(21)20-38)35-32(40)29(27)30(23-5-3-2-4-6-23)34-26-9-7-24(8-10-26)31(39)33-13-16-36-14-11-22(19-37)12-15-36/h2-10,17-18,20,22,35,37,40H,11-16,19H2,1H3,(H,33,39)/b34-30+.

What are the key properties of 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide?

4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide has a molecular weight of 538.65 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6-formyl-2-hydroxy-5-methyl-1H-indol-3-yl)-phenylmethylidene]amino]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 155000553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).