N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

C99H82F7N17O18 — CID 167621263

About N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide

N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (PubChem CID 167621263) has the molecular formula C99H82F7N17O18 and a molecular weight of 1930.83 g/mol. Its IUPAC name is N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• PubChem CID: 167621263
• Molecular Formula: C99H82F7N17O18
• Molecular Weight: 1930.83 g/mol
• Exact Mass: 1929.59
• IUPAC Name: N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
• SMILES: COc1ccc(-c2ccc(CNC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(C)=O)CC3)c12.COc1ccc(-c2ccc(CNC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.COc1ccc(-c2ccc(CNC(=O)c3ccccc3)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C36H29F3N6O6.C34H30N4O6.C29H23F4N7O6/c1-50-28-14-12-25(27-13-11-24(51-27)19-41-32(47)21-7-9-23(10-8-21)35(42-43-35)36(37,38)39)30-29(28)26(20-40-30)31(46)34(49)45-17-15-44(16-18-45)33(48)22-5-3-2-4-6-22;1-43-28-15-13-25(27-14-12-24(44-27)20-36-32(40)22-8-4-2-5-9-22)30-29(28)26(21-35-30)31(39)34(42)38-18-16-37(17-19-38)33(41)23-10-6-3-7-11-23;1-13(41)39-7-9-40(10-8-39)29(44)27(42)16-12-35-25-15(4-6-18(45-2)19(16)25)17-5-3-14(46-17)11-36-28(43)20-21(30)23(32)26(37-38-34)24(33)22(20)31/h2-14,20,40H,15-19H2,1H3,(H,41,47);2-15,21,35H,16-20H2,1H3,(H,36,40);3-6,12,35H,7-11H2,1-2H3,(H,36,43)
• InChIKey: MLXKRQPKCLVJPN-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 448.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1930.83
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The IUPAC name of N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide (CID 167621263) is N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide.

What is the SMILES notation for N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The canonical SMILES for N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is COc1ccc(-c2ccc(CNC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(C)=O)CC3)c12.COc1ccc(-c2ccc(CNC(=O)c3ccc(C4(C(F)(F)F)N=N4)cc3)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.COc1ccc(-c2ccc(CNC(=O)c3ccccc3)o2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

What is the InChIKey of N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

The InChIKey is MLXKRQPKCLVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N6O6.C34H30N4O6.C29H23F4N7O6/c1-50-28-14-12-25(27-13-11-24(51-27)19-41-32(47)21-7-9-23(10-8-21)35(42-43-35)36(37,38)39)30-29(28)26(20-40-30)31(46)34(49)45-17-15-44(16-18-45)33(48)22-5-3-2-4-6-22;1-43-28-15-13-25(27-14-12-24(44-27)20-36-32(40)22-8-4-2-5-9-22)30-29(28)26(21-35-30)31(39)34(42)38-18-16-37(17-19-38)33(41)23-10-6-3-7-11-23;1-13(41)39-7-9-40(10-8-39)29(44)27(42)16-12-35-25-15(4-6-18(45-2)19(16)25)17-5-3-14(46-17)11-36-28(43)20-21(30)23(32)26(37-38-34)24(33)22(20)31/h2-14,20,40H,15-19H2,1H3,(H,41,47);2-15,21,35H,16-20H2,1H3,(H,36,40);3-6,12,35H,7-11H2,1-2H3,(H,36,43).

What are the key properties of N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide?

N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide has a molecular weight of 1930.83 g/mol, XLogP of 14.99, 25 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-azido-2,3,5,6-tetrafluorobenzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]benzamide;N-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]furan-2-yl]methyl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide is sourced from PubChem (CID 167621263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).