4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide

C31H41ClN4O3 — CID 54560381

About 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide

4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide (PubChem CID 54560381) has the molecular formula C31H41ClN4O3 and a molecular weight of 553.15 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide
• PubChem CID: 54560381
• Molecular Formula: C31H41ClN4O3
• Molecular Weight: 553.15 g/mol
• Exact Mass: 552.29
• IUPAC Name: 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide
• SMILES: CCCn1cc(C(=O)CCCCCN2CCC(CNC(=O)c3cc(Cl)c(N)cc3OC)CC2)c2ccccc21
• InChI: InChI=1S/C31H41ClN4O3/c1-3-14-36-21-25(23-9-6-7-10-28(23)36)29(37)11-5-4-8-15-35-16-12-22(13-17-35)20-34-31(38)24-18-26(32)27(33)19-30(24)39-2/h6-7,9-10,18-19,21-22H,3-5,8,11-17,20,33H2,1-2H3,(H,34,38)
• InChIKey: ZQDBZETZQBUFBD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 89.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.15
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide?

The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide (CID 54560381) is 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide.

What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide?

The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide is CCCn1cc(C(=O)CCCCCN2CCC(CNC(=O)c3cc(Cl)c(N)cc3OC)CC2)c2ccccc21.

What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide?

The InChIKey is ZQDBZETZQBUFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O3/c1-3-14-36-21-25(23-9-6-7-10-28(23)36)29(37)11-5-4-8-15-35-16-12-22(13-17-35)20-34-31(38)24-18-26(32)27(33)19-30(24)39-2/h6-7,9-10,18-19,21-22H,3-5,8,11-17,20,33H2,1-2H3,(H,34,38).

What are the key properties of 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide?

4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 553.15 g/mol, XLogP of 6.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-2-methoxy-N-[[1-[6-oxo-6-(1-propylindol-3-yl)hexyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 54560381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).