2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide

C₂₃H₃₂N₄O₆ — CID 171517753

About 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide

2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide (PubChem CID 171517753) has the molecular formula C₂₃H₃₂N₄O₆ and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide
• PubChem CID: 171517753
• Molecular Formula: C₂₃H₃₂N₄O₆
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.23
• IUPAC Name: 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide
• SMILES: C/C(=N/OCC(=O)N(C)C(Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1)C(O)C(C)O
• InChI: InChI=1S/C23H32N4O6/c1-15(22(30)16(2)28)25-33-14-21(29)26(3)20(23(31)27-8-10-32-11-9-27)12-17-13-24-19-7-5-4-6-18(17)19/h4-7,13,16,20,22,24,28,30H,8-12,14H2,1-3H3/b25-15-
• InChIKey: PRGKQEAFLSUXKD-MYYYXRDXSA-N
• XLogP: 0.53
• TPSA: 127.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide?

The IUPAC name of 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide (CID 171517753) is 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide.

What is the SMILES notation for 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide?

The canonical SMILES for 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide is C/C(=N/OCC(=O)N(C)C(Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1)C(O)C(C)O.

What is the InChIKey of 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide?

The InChIKey is PRGKQEAFLSUXKD-MYYYXRDXSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-15(22(30)16(2)28)25-33-14-21(29)26(3)20(23(31)27-8-10-32-11-9-27)12-17-13-24-19-7-5-4-6-18(17)19/h4-7,13,16,20,22,24,28,30H,8-12,14H2,1-3H3/b25-15-.

What are the key properties of 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide?

2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide has a molecular weight of 460.53 g/mol, XLogP of 0.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-3,4-dihydroxypentan-2-ylideneamino]oxy-N-[3-(1H-indol-3-yl)-1-morpholin-4-yl-1-oxopropan-2-yl]-N-methylacetamide is sourced from PubChem (CID 171517753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171517753 — identifiers, structure, computed properties (public domain)

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