methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C28H29F2N5O6 — CID 58459474

About methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 58459474) has the molecular formula C28H29F2N5O6 and a molecular weight of 569.57 g/mol. Its IUPAC name is methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• PubChem CID: 58459474
• Molecular Formula: C28H29F2N5O6
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.21
• IUPAC Name: methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
• SMILES: COC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cc5ccccc5[nH]4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C28H29F2N5O6/c1-40-25(37)7-6-19-16-35(28(39)41-19)18-13-20(29)26(21(30)14-18)34-10-8-33(9-11-34)24(36)15-31-27(38)23-12-17-4-2-3-5-22(17)32-23/h2-5,12-14,19,32H,6-11,15-16H2,1H3,(H,31,38)/t19-/m0/s1
• InChIKey: IAMAKGFPZIEAMR-IBGZPJMESA-N
• XLogP: 2.80
• TPSA: 124.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The IUPAC name of methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 58459474) is methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

What is the SMILES notation for methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The canonical SMILES for methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CC[C@H]1CN(c2cc(F)c(N3CCN(C(=O)CNC(=O)c4cc5ccccc5[nH]4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

The InChIKey is IAMAKGFPZIEAMR-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29F2N5O6/c1-40-25(37)7-6-19-16-35(28(39)41-19)18-13-20(29)26(21(30)14-18)34-10-8-33(9-11-34)24(36)15-31-27(38)23-12-17-4-2-3-5-22(17)32-23/h2-5,12-14,19,32H,6-11,15-16H2,1H3,(H,31,38)/t19-/m0/s1.

What are the key properties of methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?

methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 569.57 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 58459474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).