[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate

C21H18ClN3O6 — CID 46459635

About [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate

[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate (PubChem CID 46459635) has the molecular formula C21H18ClN3O6 and a molecular weight of 443.84 g/mol. Its IUPAC name is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
• PubChem CID: 46459635
• Molecular Formula: C21H18ClN3O6
• Molecular Weight: 443.84 g/mol
• Exact Mass: 443.09
• IUPAC Name: [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)c2[nH]c3ccccc3c2Cl)NC(=O)NC1c1ccco1
• InChI: InChI=1S/C21H18ClN3O6/c1-2-29-19(26)15-13(24-21(28)25-17(15)14-8-5-9-30-14)10-31-20(27)18-16(22)11-6-3-4-7-12(11)23-18/h3-9,17,23H,2,10H2,1H3,(H2,24,25,28)
• InChIKey: UHBRHSCJLHYSBM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 122.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.84
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate?

The IUPAC name of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate (CID 46459635) is [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate.

What is the SMILES notation for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate?

The canonical SMILES for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate is CCOC(=O)C1=C(COC(=O)c2[nH]c3ccccc3c2Cl)NC(=O)NC1c1ccco1.

What is the InChIKey of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate?

The InChIKey is UHBRHSCJLHYSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6/c1-2-29-19(26)15-13(24-21(28)25-17(15)14-8-5-9-30-14)10-31-20(27)18-16(22)11-6-3-4-7-12(11)23-18/h3-9,17,23H,2,10H2,1H3,(H2,24,25,28).

What are the key properties of [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate?

[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate has a molecular weight of 443.84 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 46459635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).