N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

C33H42N4O4 — CID 140528445

About N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide

N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (PubChem CID 140528445) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
• PubChem CID: 140528445
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
• SMILES: COc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(C)=O)C(=O)N=C3CCN(Cc4ccccc4)CC3)c2c1
• InChI: InChI=1S/C33H42N4O4/c1-23(38)10-6-4-9-13-31(33(40)35-26-16-18-37(19-17-26)22-25-11-7-5-8-12-25)36-32(39)21-28-24(2)34-30-15-14-27(41-3)20-29(28)30/h5,7-8,11-12,14-15,20,31,34H,4,6,9-10,13,16-19,21-22H2,1-3H3,(H,36,39)
• InChIKey: RCRAUOLXDHHXSY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 103.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

The IUPAC name of N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide (CID 140528445) is N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

The canonical SMILES for N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is COc1ccc2[nH]c(C)c(CC(=O)NC(CCCCCC(C)=O)C(=O)N=C3CCN(Cc4ccccc4)CC3)c2c1.

What is the InChIKey of N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

The InChIKey is RCRAUOLXDHHXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-23(38)10-6-4-9-13-31(33(40)35-26-16-18-37(19-17-26)22-25-11-7-5-8-12-25)36-32(39)21-28-24(2)34-30-15-14-27(41-3)20-29(28)30/h5,7-8,11-12,14-15,20,31,34H,4,6,9-10,13,16-19,21-22H2,1-3H3,(H,36,39).

What are the key properties of N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide?

N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide has a molecular weight of 558.72 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-ylidene)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide is sourced from PubChem (CID 140528445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).