ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate

C25H27N7O5 — CID 118027502

About ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate

ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate (PubChem CID 118027502) has the molecular formula C25H27N7O5 and a molecular weight of 505.54 g/mol. Its IUPAC name is ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate
• PubChem CID: 118027502
• Molecular Formula: C25H27N7O5
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.21
• IUPAC Name: ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate
• SMILES: CCOC(=O)n1cc(C(C)=O)c2cc(Nc3nccc(-n4cc(CN5C[C@H](O)CO5)c(C)n4)n3)ccc21
• InChI: InChI=1S/C25H27N7O5/c1-4-36-25(35)31-13-21(16(3)33)20-9-18(5-6-22(20)31)27-24-26-8-7-23(28-24)32-11-17(15(2)29-32)10-30-12-19(34)14-37-30/h5-9,11,13,19,34H,4,10,12,14H2,1-3H3,(H,26,27,28)/t19-/m0/s1
• InChIKey: MNHCFWZFYYYFED-IBGZPJMESA-N
• XLogP: 2.98
• TPSA: 136.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate?

The IUPAC name of ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate (CID 118027502) is ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate.

What is the SMILES notation for ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate?

The canonical SMILES for ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate is CCOC(=O)n1cc(C(C)=O)c2cc(Nc3nccc(-n4cc(CN5C[C@H](O)CO5)c(C)n4)n3)ccc21.

What is the InChIKey of ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate?

The InChIKey is MNHCFWZFYYYFED-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N7O5/c1-4-36-25(35)31-13-21(16(3)33)20-9-18(5-6-22(20)31)27-24-26-8-7-23(28-24)32-11-17(15(2)29-32)10-30-12-19(34)14-37-30/h5-9,11,13,19,34H,4,10,12,14H2,1-3H3,(H,26,27,28)/t19-/m0/s1.

What are the key properties of ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate?

ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate has a molecular weight of 505.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-acetyl-5-[[4-[4-[[(4S)-4-hydroxy-1,2-oxazolidin-2-yl]methyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]amino]indole-1-carboxylate is sourced from PubChem (CID 118027502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).