N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide

C72H58ClN15O3S — CID 159419335

About N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide

N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide (PubChem CID 159419335) has the molecular formula C72H58ClN15O3S and a molecular weight of 1248.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide
• PubChem CID: 159419335
• Molecular Formula: C72H58ClN15O3S
• Molecular Weight: 1248.88 g/mol
• Exact Mass: 1247.43
• IUPAC Name: N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide
• SMILES: Cc1ccc2nc(C(C)NC(=O)c3ccc4c(c3)CN=C4C#Cc3cncn3C)[nH]c2c1.Cn1cncc1C#CC1=NCc2cc(C(=O)NC(c3ccncc3)c3ccc(Cl)cc3)ccc21.Cn1cncc1C#CC1=NCc2cc(C(=O)NCc3cccs3)ccc21
• InChI: InChI=1S/C27H20ClN5O.C25H22N6O.C20H16N4OS/c1-33-17-30-16-23(33)7-9-25-24-8-4-20(14-21(24)15-31-25)27(34)32-26(19-10-12-29-13-11-19)18-2-5-22(28)6-3-18;1-15-4-8-22-23(10-15)30-24(29-22)16(2)28-25(32)17-5-7-20-18(11-17)12-27-21(20)9-6-19-13-26-14-31(19)3;1-24-13-21-11-16(24)5-7-19-18-6-4-14(9-15(18)10-22-19)20(25)23-12-17-3-2-8-26-17/h2-6,8,10-14,16-17,26H,15H2,1H3,(H,32,34);4-5,7-8,10-11,13-14,16H,12H2,1-3H3,(H,28,32)(H,29,30);2-4,6,8-9,11,13H,10,12H2,1H3,(H,23,25)
• InChIKey: LPOGRQOFZMRCPJ-UHFFFAOYSA-N
• XLogP: 10.56
• TPSA: 219.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1248.88
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide (CID 159419335) is N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide is Cc1ccc2nc(C(C)NC(=O)c3ccc4c(c3)CN=C4C#Cc3cncn3C)[nH]c2c1.Cn1cncc1C#CC1=NCc2cc(C(=O)NC(c3ccncc3)c3ccc(Cl)cc3)ccc21.Cn1cncc1C#CC1=NCc2cc(C(=O)NCc3cccs3)ccc21.

What is the InChIKey of N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide?

The InChIKey is LPOGRQOFZMRCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O.C25H22N6O.C20H16N4OS/c1-33-17-30-16-23(33)7-9-25-24-8-4-20(14-21(24)15-31-25)27(34)32-26(19-10-12-29-13-11-19)18-2-5-22(28)6-3-18;1-15-4-8-22-23(10-15)30-24(29-22)16(2)28-25(32)17-5-7-20-18(11-17)12-27-21(20)9-6-19-13-26-14-31(19)3;1-24-13-21-11-16(24)5-7-19-18-6-4-14(9-15(18)10-22-19)20(25)23-12-17-3-2-8-26-17/h2-6,8,10-14,16-17,26H,15H2,1H3,(H,32,34);4-5,7-8,10-11,13-14,16H,12H2,1-3H3,(H,28,32)(H,29,30);2-4,6,8-9,11,13H,10,12H2,1H3,(H,23,25).

What are the key properties of N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide?

N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide has a molecular weight of 1248.88 g/mol, XLogP of 10.56, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)-pyridin-4-ylmethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]-1-[2-(3-methylimidazol-4-yl)ethynyl]-3H-isoindole-5-carboxamide;1-[2-(3-methylimidazol-4-yl)ethynyl]-N-(thiophen-2-ylmethyl)-3H-isoindole-5-carboxamide is sourced from PubChem (CID 159419335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).