ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate

C22H25N5O7 — CID 14870912

About ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate

ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate (PubChem CID 14870912) has the molecular formula C22H25N5O7 and a molecular weight of 471.47 g/mol. Its IUPAC name is ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate
• PubChem CID: 14870912
• Molecular Formula: C22H25N5O7
• Molecular Weight: 471.47 g/mol
• Exact Mass: 471.18
• IUPAC Name: ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(CN2CCOCC2)n(C)c2ccc(Oc3ncnc(OC)c3[N+](=O)[O-])cc12
• InChI: InChI=1S/C22H25N5O7/c1-4-33-22(28)18-15-11-14(34-21-19(27(29)30)20(31-3)23-13-24-21)5-6-16(15)25(2)17(18)12-26-7-9-32-10-8-26/h5-6,11,13H,4,7-10,12H2,1-3H3
• InChIKey: YVTGCAAUCNHPMK-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 131.08 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.47
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate?

The IUPAC name of ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate (CID 14870912) is ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate.

What is the SMILES notation for ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate?

The canonical SMILES for ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CN2CCOCC2)n(C)c2ccc(Oc3ncnc(OC)c3[N+](=O)[O-])cc12.

What is the InChIKey of ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate?

The InChIKey is YVTGCAAUCNHPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O7/c1-4-33-22(28)18-15-11-14(34-21-19(27(29)30)20(31-3)23-13-24-21)5-6-16(15)25(2)17(18)12-26-7-9-32-10-8-26/h5-6,11,13H,4,7-10,12H2,1-3H3.

What are the key properties of ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate?

ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(6-methoxy-5-nitropyrimidin-4-yl)oxy-1-methyl-2-(morpholin-4-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 14870912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).