ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H21N3O5 — CID 7665518

About ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7665518) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7665518
• Molecular Formula: C19H21N3O5
• Molecular Weight: 371.39 g/mol
• Exact Mass: 371.15
• IUPAC Name: ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)Cc2c[nH]c3ccccc23)NC(=O)N[C@H]1C
• InChI: InChI=1S/C19H21N3O5/c1-3-26-18(24)17-11(2)21-19(25)22-15(17)10-27-16(23)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,20H,3,8,10H2,1-2H3,(H2,21,22,25)/t11-/m0/s1
• InChIKey: ZILXXHBYMCBJGN-NSHDSACASA-N
• XLogP: 1.77
• TPSA: 109.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.39
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7665518) is ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cc2c[nH]c3ccccc23)NC(=O)N[C@H]1C.

What is the InChIKey of ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is ZILXXHBYMCBJGN-NSHDSACASA-N. The full InChI is InChI=1S/C19H21N3O5/c1-3-26-18(24)17-11(2)21-19(25)22-15(17)10-27-16(23)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,20H,3,8,10H2,1-2H3,(H2,21,22,25)/t11-/m0/s1.

What are the key properties of ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7665518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).