N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide

C37H34F2N4O6 — CID 166504539

About N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide

N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide (PubChem CID 166504539) has the molecular formula C37H34F2N4O6 and a molecular weight of 668.70 g/mol. Its IUPAC name is N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide
• PubChem CID: 166504539
• Molecular Formula: C37H34F2N4O6
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.24
• IUPAC Name: N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide
• SMILES: COc1ccc(-c2ccc(CNC(=O)c3c(C)c(C)c(C)c(F)c3F)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C37H34F2N4O6/c1-20-21(2)29(32(39)31(38)22(20)3)35(45)41-18-24-10-12-27(49-24)25-11-13-28(48-4)30-26(19-40-33(25)30)34(44)37(47)43-16-14-42(15-17-43)36(46)23-8-6-5-7-9-23/h5-13,19,40H,14-18H2,1-4H3,(H,41,45)
• InChIKey: KSANXDXYTJLXDC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 124.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide?

The IUPAC name of N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide (CID 166504539) is N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide.

What is the SMILES notation for N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide?

The canonical SMILES for N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide is COc1ccc(-c2ccc(CNC(=O)c3c(C)c(C)c(C)c(F)c3F)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

What is the InChIKey of N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide?

The InChIKey is KSANXDXYTJLXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N4O6/c1-20-21(2)29(32(39)31(38)22(20)3)35(45)41-18-24-10-12-27(49-24)25-11-13-28(48-4)30-26(19-40-33(25)30)34(44)37(47)43-16-14-42(15-17-43)36(46)23-8-6-5-7-9-23/h5-13,19,40H,14-18H2,1-4H3,(H,41,45).

What are the key properties of N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide?

N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide has a molecular weight of 668.70 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-2,3-difluoro-4,5,6-trimethylbenzamide is sourced from PubChem (CID 166504539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).