4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid

C165H138F6N24O21 — CID 172938215

About 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid

4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid (PubChem CID 172938215) has the molecular formula C165H138F6N24O21 and a molecular weight of 2907.05 g/mol. Its IUPAC name is 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid
• PubChem CID: 172938215
• Molecular Formula: C165H138F6N24O21
• Molecular Weight: 2907.05 g/mol
• Exact Mass: 2905.04
• IUPAC Name: 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid
• SMILES: Cc1ccc(C)n1-c1cc(C(=O)C/N=C/c2cc(F)ccc2C(F)(F)F)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)C/N=C/c2ccc(C3=NN=NC3)cc2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)C/N=C/c2ccc3ccccc3n2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)C/N=C/c2cncnc2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N/N=C/C2=CCc3cc(F)ccc32)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N/N=C/C2=CCc3ccc(C#N)cc32)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N/N=C/C2=CCc3ccc(F)cc32)ccc1C(=O)O
• InChI: InChI=1S/C25H20N4O3.C25H21N3O3.2C24H20FN3O3.C24H21N5O3.C23H18F4N2O3.C20H18N4O3/c1-15-3-4-16(2)29(15)23-12-19(9-10-21(23)25(31)32)24(30)28-27-14-20-8-7-18-6-5-17(13-26)11-22(18)20;1-16-7-8-17(2)28(16)23-13-19(10-12-21(23)25(30)31)24(29)15-26-14-20-11-9-18-5-3-4-6-22(18)27-20;1-14-3-4-15(2)28(14)22-12-17(7-9-21(22)24(30)31)23(29)27-26-13-18-6-5-16-11-19(25)8-10-20(16)18;1-14-3-4-15(2)28(14)22-11-17(8-10-20(22)24(30)31)23(29)27-26-13-18-6-5-16-7-9-19(25)12-21(16)18;1-15-3-4-16(2)29(15)22-11-19(9-10-20(22)24(31)32)23(30)14-25-12-17-5-7-18(8-6-17)21-13-26-28-27-21;1-13-3-4-14(2)29(13)20-10-15(5-7-18(20)22(31)32)21(30)12-28-11-16-9-17(24)6-8-19(16)23(25,26)27;1-13-3-4-14(2)24(13)18-7-16(5-6-17(18)20(26)27)19(25)11-21-8-15-9-22-12-23-10-15/h3-6,8-12,14H,7H2,1-2H3,(H,28,30)(H,31,32);3-14H,15H2,1-2H3,(H,30,31);2*3-4,6-13H,5H2,1-2H3,(H,27,29)(H,30,31);3-12H,13-14H2,1-2H3,(H,31,32);3-11H,12H2,1-2H3,(H,31,32);3-10,12H,11H2,1-2H3,(H,26,27)/b27-14+;26-14+;2*26-13+;25-12+;28-11+;21-8+
• InChIKey: QHHHYRCVOCSHHS-BGEKRKBFSA-N
• XLogP: 29.64
• TPSA: 637.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 40
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2907.05
LogP ≤ 5	29.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid?

The IUPAC name of 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid (CID 172938215) is 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid.

What is the SMILES notation for 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid?

The canonical SMILES for 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)C/N=C/c2cc(F)ccc2C(F)(F)F)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)C/N=C/c2ccc(C3=NN=NC3)cc2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)C/N=C/c2ccc3ccccc3n2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)C/N=C/c2cncnc2)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N/N=C/C2=CCc3cc(F)ccc32)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N/N=C/C2=CCc3ccc(C#N)cc32)ccc1C(=O)O.Cc1ccc(C)n1-c1cc(C(=O)N/N=C/C2=CCc3ccc(F)cc32)ccc1C(=O)O.

What is the InChIKey of 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid?

The InChIKey is QHHHYRCVOCSHHS-BGEKRKBFSA-N. The full InChI is InChI=1S/C25H20N4O3.C25H21N3O3.2C24H20FN3O3.C24H21N5O3.C23H18F4N2O3.C20H18N4O3/c1-15-3-4-16(2)29(15)23-12-19(9-10-21(23)25(31)32)24(30)28-27-14-20-8-7-18-6-5-17(13-26)11-22(18)20;1-16-7-8-17(2)28(16)23-13-19(10-12-21(23)25(30)31)24(29)15-26-14-20-11-9-18-5-3-4-6-22(18)27-20;1-14-3-4-15(2)28(14)22-12-17(7-9-21(22)24(30)31)23(29)27-26-13-18-6-5-16-11-19(25)8-10-20(16)18;1-14-3-4-15(2)28(14)22-11-17(8-10-20(22)24(30)31)23(29)27-26-13-18-6-5-16-7-9-19(25)12-21(16)18;1-15-3-4-16(2)29(15)22-11-19(9-10-20(22)24(31)32)23(30)14-25-12-17-5-7-18(8-6-17)21-13-26-28-27-21;1-13-3-4-14(2)29(13)20-10-15(5-7-18(20)22(31)32)21(30)12-28-11-16-9-17(24)6-8-19(16)23(25,26)27;1-13-3-4-14(2)24(13)18-7-16(5-6-17(18)20(26)27)19(25)11-21-8-15-9-22-12-23-10-15/h3-6,8-12,14H,7H2,1-2H3,(H,28,30)(H,31,32);3-14H,15H2,1-2H3,(H,30,31);2*3-4,6-13H,5H2,1-2H3,(H,27,29)(H,30,31);3-12H,13-14H2,1-2H3,(H,31,32);3-11H,12H2,1-2H3,(H,31,32);3-10,12H,11H2,1-2H3,(H,26,27)/b27-14+;26-14+;2*26-13+;25-12+;28-11+;21-8+.

What are the key properties of 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid?

4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid has a molecular weight of 2907.05 g/mol, XLogP of 29.64, 40 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-(6-cyano-3H-inden-1-yl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(5-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(6-fluoro-3H-inden-1-yl)methylideneamino]carbamoyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[5-fluoro-2-(trifluoromethyl)phenyl]methylideneamino]acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(pyrimidin-5-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-(quinolin-2-ylmethylideneamino)acetyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[2-[[4-(4H-triazol-5-yl)phenyl]methylideneamino]acetyl]benzoic acid is sourced from PubChem (CID 172938215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).