ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H32N4O5S — CID 42918921

About ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42918921) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 42918921
• Molecular Formula: C23H32N4O5S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.21
• IUPAC Name: ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)NC(=O)NC1CC
• InChI: InChI=1S/C23H32N4O5S/c1-3-18-21(22(28)32-4-2)19(25-23(29)24-18)15-26-13-10-16-14-17(8-9-20(16)26)33(30,31)27-11-6-5-7-12-27/h8-9,14,18H,3-7,10-13,15H2,1-2H3,(H2,24,25,29)
• InChIKey: YHFIEEGFRLLYQF-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42918921) is ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)NC(=O)NC1CC.

What is the InChIKey of ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is YHFIEEGFRLLYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-3-18-21(22(28)32-4-2)19(25-23(29)24-18)15-26-13-10-16-14-17(8-9-20(16)26)33(30,31)27-11-6-5-7-12-27/h8-9,14,18H,3-7,10-13,15H2,1-2H3,(H2,24,25,29).

What are the key properties of ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-2-oxo-6-[(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42918921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).