ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate

C38H44N4O5 — CID 137370358

About ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate

ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate (PubChem CID 137370358) has the molecular formula C38H44N4O5 and a molecular weight of 636.79 g/mol. Its IUPAC name is ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate
• PubChem CID: 137370358
• Molecular Formula: C38H44N4O5
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.33
• IUPAC Name: ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Nc3ccc(C5CCN(C(=O)C(C)O)CC5)c(CC)c3)CC4)c2)c1OC
• InChI: InChI=1S/C38H44N4O5/c1-5-25-21-29(14-15-31(25)26-17-19-41(20-18-26)36(44)24(3)43)40-34-16-13-27-9-8-12-32(35(27)34)28-10-7-11-30(22-28)42-37(46-4)33(23-39-42)38(45)47-6-2/h7-12,14-15,21-24,26,34,40,43H,5-6,13,16-20H2,1-4H3
• InChIKey: IBBIQABDSNVMSH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 105.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate (CID 137370358) is ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc4c3C(Nc3ccc(C5CCN(C(=O)C(C)O)CC5)c(CC)c3)CC4)c2)c1OC.

What is the InChIKey of ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate?

The InChIKey is IBBIQABDSNVMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O5/c1-5-25-21-29(14-15-31(25)26-17-19-41(20-18-26)36(44)24(3)43)40-34-16-13-27-9-8-12-32(35(27)34)28-10-7-11-30(22-28)42-37(46-4)33(23-39-42)38(45)47-6-2/h7-12,14-15,21-24,26,34,40,43H,5-6,13,16-20H2,1-4H3.

What are the key properties of ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate?

ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate has a molecular weight of 636.79 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[3-[3-ethyl-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]anilino]-2,3-dihydro-1H-inden-4-yl]phenyl]-5-methoxypyrazole-4-carboxylate is sourced from PubChem (CID 137370358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).