ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

C23H22N4O7 — CID 37160678

About ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (PubChem CID 37160678) has the molecular formula C23H22N4O7 and a molecular weight of 466.45 g/mol. Its IUPAC name is ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 37160678
• Molecular Formula: C23H22N4O7
• Molecular Weight: 466.45 g/mol
• Exact Mass: 466.15
• IUPAC Name: ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1c(C)oc2nc(COC(=O)Cn3cc(C(=O)OC)c4ccccc43)nc(N)c12
• InChI: InChI=1S/C23H22N4O7/c1-4-32-23(30)18-12(2)34-21-19(18)20(24)25-16(26-21)11-33-17(28)10-27-9-14(22(29)31-3)13-7-5-6-8-15(13)27/h5-9H,4,10-11H2,1-3H3,(H2,24,25,26)
• InChIKey: KPSXHTAABJWQJD-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 148.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.45
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate (CID 37160678) is ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c(C)oc2nc(COC(=O)Cn3cc(C(=O)OC)c4ccccc43)nc(N)c12.

What is the InChIKey of ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is KPSXHTAABJWQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7/c1-4-32-23(30)18-12(2)34-21-19(18)20(24)25-16(26-21)11-33-17(28)10-27-9-14(22(29)31-3)13-7-5-6-8-15(13)27/h5-9H,4,10-11H2,1-3H3,(H2,24,25,26).

What are the key properties of ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate?

ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 466.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-2-[[2-(3-methoxycarbonylindol-1-yl)acetyl]oxymethyl]-6-methylfuro[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 37160678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).