1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

C126H95BrClF10N14O17S5+ — CID 159683614

About 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (PubChem CID 159683614) has the molecular formula C126H95BrClF10N14O17S5+ and a molecular weight of 2542.90 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
• PubChem CID: 159683614
• Molecular Formula: C126H95BrClF10N14O17S5+
• Molecular Weight: 2542.90 g/mol
• Exact Mass: 2539.43
• IUPAC Name: 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
• SMILES: Cc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccncc4)c3)c3cc(F)cc(F)c23)no1.O=C(Cc1ccccn1)CS(=O)(=O)c1cn(Cc2cccc(-c3cccnc3Cl)c2)c2cc(F)cc(F)c12.O=C(Cc1ccccn1)CS(=O)(=O)c1cn(Cc2ccccc2)c2cc(F)cc(F)c12.O=C(Cc1noc2ccccc12)CS(=O)(=O)c1cn(Cc2cccc(Br)c2)c2cc(F)cc(F)c12.[NH2+]=Nc1cccc(Cn2cc(S(=O)(=O)CC(=O)Cc3ccccn3)c3c(F)cc(F)cc32)c1
• InChI: InChI=1S/C28H20ClF2N3O3S.C27H21F2N3O4S.C25H17BrF2N2O4S.C23H18F2N4O3S.C23H18F2N2O3S/c29-28-23(8-4-10-33-28)19-6-3-5-18(11-19)15-34-16-26(27-24(31)12-20(30)13-25(27)34)38(36,37)17-22(35)14-21-7-1-2-9-32-21;1-17-9-22(31-36-17)13-23(33)16-37(34,35)26-15-32(25-12-21(28)11-24(29)27(25)26)14-18-3-2-4-20(10-18)19-5-7-30-8-6-19;26-16-5-3-4-15(8-16)12-30-13-24(25-20(28)9-17(27)10-22(25)30)35(32,33)14-18(31)11-21-19-6-1-2-7-23(19)34-29-21;24-16-9-20(25)23-21(10-16)29(12-15-4-3-6-18(8-15)28-26)13-22(23)33(31,32)14-19(30)11-17-5-1-2-7-27-17;24-17-10-20(25)23-21(11-17)27(13-16-6-2-1-3-7-16)14-22(23)31(29,30)15-19(28)12-18-8-4-5-9-26-18/h1-13,16H,14-15,17H2;2-12,15H,13-14,16H2,1H3;1-10,13H,11-12,14H2;1-10,13,26H,11-12,14H2;1-11,14H,12-13,15H2/p+1
• InChIKey: MVMXKHNYWMZDOZ-UHFFFAOYSA-O
• XLogP: 22.77
• TPSA: 435.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 38
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2542.90
LogP ≤ 5	22.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?

The IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (CID 159683614) is 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?

The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is Cc1cc(CC(=O)CS(=O)(=O)c2cn(Cc3cccc(-c4ccncc4)c3)c3cc(F)cc(F)c23)no1.O=C(Cc1ccccn1)CS(=O)(=O)c1cn(Cc2cccc(-c3cccnc3Cl)c2)c2cc(F)cc(F)c12.O=C(Cc1ccccn1)CS(=O)(=O)c1cn(Cc2ccccc2)c2cc(F)cc(F)c12.O=C(Cc1noc2ccccc12)CS(=O)(=O)c1cn(Cc2cccc(Br)c2)c2cc(F)cc(F)c12.[NH2+]=Nc1cccc(Cn2cc(S(=O)(=O)CC(=O)Cc3ccccn3)c3c(F)cc(F)cc32)c1.

What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?

The InChIKey is MVMXKHNYWMZDOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H20ClF2N3O3S.C27H21F2N3O4S.C25H17BrF2N2O4S.C23H18F2N4O3S.C23H18F2N2O3S/c29-28-23(8-4-10-33-28)19-6-3-5-18(11-19)15-34-16-26(27-24(31)12-20(30)13-25(27)34)38(36,37)17-22(35)14-21-7-1-2-9-32-21;1-17-9-22(31-36-17)13-23(33)16-37(34,35)26-15-32(25-12-21(28)11-24(29)27(25)26)14-18-3-2-4-20(10-18)19-5-7-30-8-6-19;26-16-5-3-4-15(8-16)12-30-13-24(25-20(28)9-17(27)10-22(25)30)35(32,33)14-18(31)11-21-19-6-1-2-7-23(19)34-29-21;24-16-9-20(25)23-21(10-16)29(12-15-4-3-6-18(8-15)28-26)13-22(23)33(31,32)14-19(30)11-17-5-1-2-7-27-17;24-17-10-20(25)23-21(11-17)27(13-16-6-2-1-3-7-16)14-22(23)31(29,30)15-19(28)12-18-8-4-5-9-26-18/h1-13,16H,14-15,17H2;2-12,15H,13-14,16H2,1H3;1-10,13H,11-12,14H2;1-10,13,26H,11-12,14H2;1-11,14H,12-13,15H2/p+1.

What are the key properties of 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?

1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one has a molecular weight of 2542.90 g/mol, XLogP of 22.77, 38 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2-benzoxazol-3-yl)-3-[1-[(3-bromophenyl)methyl]-4,6-difluoroindol-3-yl]sulfonylpropan-2-one;1-(1-benzyl-4,6-difluoroindol-3-yl)sulfonyl-3-pyridin-2-ylpropan-2-one;1-[1-[[3-(2-chloro-3-pyridinyl)phenyl]methyl]-4,6-difluoroindol-3-yl]sulfonyl-3-pyridin-2-ylpropan-2-one;[3-[[4,6-difluoro-3-(2-oxo-3-pyridin-2-ylpropyl)sulfonylindol-1-yl]methyl]phenyl]iminoazanium;1-[4,6-difluoro-1-[(3-pyridin-4-ylphenyl)methyl]indol-3-yl]sulfonyl-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is sourced from PubChem (CID 159683614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).