2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide

C113H120ClFN13O6S+ — CID 123673926

About 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide

2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide (PubChem CID 123673926) has the molecular formula C113H120ClFN13O6S+ and a molecular weight of 1842.81 g/mol. Its IUPAC name is 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide.

Molecular Properties

• Compound Name: 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide
• PubChem CID: 123673926
• Molecular Formula: C113H120ClFN13O6S+
• Molecular Weight: 1842.81 g/mol
• Exact Mass: 1840.89
• IUPAC Name: 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide
• SMILES: C=C(O)/C(C)=C/c1ccc2cc(C3(NC(=O)c4ccc5c(c4)C(C)C(c4ccc(F)cn4)=[N+]5C4CCCCC4)CCC3)n(C)c2c1.CC(=O)/C(C)=C/c1ccc2cc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncc(Cl)cn6)n(C)c5c4)CCC3)n(C)c2c1.CC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)n(C)c2c1
• InChI: InChI=1S/C39H41FN4O2.C37H38ClN5O2.C37H40N4O2S/c1-24(26(3)45)19-27-11-12-28-22-36(43(4)35(28)20-27)39(17-8-18-39)42-38(46)29-13-16-34-32(21-29)25(2)37(33-15-14-30(40)23-41-33)44(34)31-9-6-5-7-10-31;1-22(23(2)44)16-24-10-11-26-19-32(42(3)30(26)17-24)37(14-7-15-37)41-36(45)27-12-13-29-31(18-27)43(4)34(33(29)25-8-5-6-9-25)35-39-20-28(38)21-40-35;1-23(24(2)42)19-25-11-14-30-32(20-25)41(4)36(38-30)37(16-8-17-37)39-35(43)27-12-13-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)26-9-6-5-7-10-26/h11-16,19-23,25,31H,3,5-10,17-18H2,1-2,4H3,(H-,42,45,46);10-13,16-21,25H,5-9,14-15H2,1-4H3,(H,41,45);11-15,18-22,26H,5-10,16-17H2,1-4H3,(H,39,43)/p+1/b24-19+;22-16+;23-19+
• InChIKey: FFWFBIGBGVBZGA-HAGJNFALSA-O
• XLogP: 25.46
• TPSA: 220.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.81
LogP ≤ 5	25.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide?

The IUPAC name of 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide (CID 123673926) is 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide.

What is the SMILES notation for 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide?

The canonical SMILES for 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide is C=C(O)/C(C)=C/c1ccc2cc(C3(NC(=O)c4ccc5c(c4)C(C)C(c4ccc(F)cn4)=[N+]5C4CCCCC4)CCC3)n(C)c2c1.CC(=O)/C(C)=C/c1ccc2cc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ncc(Cl)cn6)n(C)c5c4)CCC3)n(C)c2c1.CC(=O)/C(C)=C/c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccsc6)n(C)c5c4)CCC3)n(C)c2c1.

What is the InChIKey of 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide?

The InChIKey is FFWFBIGBGVBZGA-HAGJNFALSA-O. The full InChI is InChI=1S/C39H41FN4O2.C37H38ClN5O2.C37H40N4O2S/c1-24(26(3)45)19-27-11-12-28-22-36(43(4)35(28)20-27)39(17-8-18-39)42-38(46)29-13-16-34-32(21-29)25(2)37(33-15-14-30(40)23-41-33)44(34)31-9-6-5-7-10-31;1-22(23(2)44)16-24-10-11-26-19-32(42(3)30(26)17-24)37(14-7-15-37)41-36(45)27-12-13-29-31(18-27)43(4)34(33(29)25-8-5-6-9-25)35-39-20-28(38)21-40-35;1-23(24(2)42)19-25-11-14-30-32(20-25)41(4)36(38-30)37(16-8-17-37)39-35(43)27-12-13-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)26-9-6-5-7-10-26/h11-16,19-23,25,31H,3,5-10,17-18H2,1-2,4H3,(H-,42,45,46);10-13,16-21,25H,5-9,14-15H2,1-4H3,(H,41,45);11-15,18-22,26H,5-10,16-17H2,1-4H3,(H,39,43)/p+1/b24-19+;22-16+;23-19+.

What are the key properties of 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide?

2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide has a molecular weight of 1842.81 g/mol, XLogP of 25.46, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloropyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]indol-2-yl]cyclobutyl]indole-6-carboxamide;1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[(1E)-3-hydroxy-2-methylbuta-1,3-dienyl]-1-methylindol-2-yl]cyclobutyl]-3-methyl-3H-indol-1-ium-5-carboxamide;3-cyclohexyl-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-thiophen-3-ylindole-6-carboxamide is sourced from PubChem (CID 123673926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).