dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate

C132H146Cl3Cs2F3ILiN28O23 — CID 161378070

About dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate

dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate (PubChem CID 161378070) has the molecular formula C132H146Cl3Cs2F3ILiN28O23 and a molecular weight of 3055.80 g/mol. Its IUPAC name is dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate.

Molecular Properties

• Compound Name: dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate
• PubChem CID: 161378070
• Molecular Formula: C132H146Cl3Cs2F3ILiN28O23
• Molecular Weight: 3055.80 g/mol
• Exact Mass: 3052.74
• IUPAC Name: dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate
• SMILES: CC(C)(C)OC(=O)c1cn(CC2=Cc3cc(C4CC4)ccc3C2)nn1.CCOC(=O)CCI.CCOC(=O)CCn1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2cc(C3CC3)ccc21.CCOC(=O)CCn1c(Cn2cc(C(=O)O)nn2)cc2cc(C3CC3)ccc21.CCOC(=O)CCn1c(Cn2cc(C(=O)OC(C)(C)C)nn2)cc2cc(C3CC3)ccc21.NCc1ncn2ccc(Cl)c(F)c12.O.O=C(O)CCn1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2cc(C3CC3)ccc21.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-]
• InChI: InChI=1S/C28H27ClFN7O3.C26H23ClFN7O3.C24H30N4O4.C20H22N4O4.C20H23N3O2.C8H7ClFN3.C5H9IO2.CH2O3.2Cs.Li.2H2O.H/c1-2-40-25(38)8-10-37-20(12-19-11-18(17-3-4-17)5-6-24(19)37)14-36-15-23(33-34-36)28(39)31-13-22-27-26(30)21(29)7-9-35(27)16-32-22;27-19-5-7-33-14-30-20(25(33)24(19)28)11-29-26(38)21-13-34(32-31-21)12-18-10-17-9-16(15-1-2-15)3-4-22(17)35(18)8-6-23(36)37;1-5-31-22(29)10-11-28-19(13-18-12-17(16-6-7-16)8-9-21(18)28)14-27-15-20(25-26-27)23(30)32-24(2,3)4;1-2-28-19(25)7-8-24-16(11-23-12-17(20(26)27)21-22-23)10-15-9-14(13-3-4-13)5-6-18(15)24;1-20(2,3)25-19(24)18-12-23(22-21-18)11-13-8-15-6-7-16(14-4-5-14)10-17(15)9-13;9-5-1-2-13-4-12-6(3-11)8(13)7(5)10;1-2-8-5(7)3-4-6;2-1-4-3;;;;;;/h5-7,9,11-12,15-17H,2-4,8,10,13-14H2,1H3,(H,31,39);3-5,7,9-10,13-15H,1-2,6,8,11-12H2,(H,29,38)(H,36,37);8-9,12-13,15-16H,5-7,10-11,14H2,1-4H3;5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,26,27);6-7,9-10,12,14H,4-5,8,11H2,1-3H3;1-2,4H,3,11H2;2-4H2,1H3;1,3H;;;;2*1H2;/q;;;;;;;;3*+1;;;-1/p-2
• InChIKey: GCTUMFYEZCYHMJ-UHFFFAOYSA-L
• XLogP: 10.63
• TPSA: 652.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 46
• Rotatable Bonds: 44
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3055.80
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate?

The IUPAC name of dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate (CID 161378070) is dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate.

What is the SMILES notation for dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate?

The canonical SMILES for dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate is CC(C)(C)OC(=O)c1cn(CC2=Cc3cc(C4CC4)ccc3C2)nn1.CCOC(=O)CCI.CCOC(=O)CCn1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2cc(C3CC3)ccc21.CCOC(=O)CCn1c(Cn2cc(C(=O)O)nn2)cc2cc(C3CC3)ccc21.CCOC(=O)CCn1c(Cn2cc(C(=O)OC(C)(C)C)nn2)cc2cc(C3CC3)ccc21.NCc1ncn2ccc(Cl)c(F)c12.O.O=C(O)CCn1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2cc(C3CC3)ccc21.O=CO[O-].[Cs+].[Cs+].[H-].[Li+].[OH-].

What is the InChIKey of dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate?

The InChIKey is GCTUMFYEZCYHMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H27ClFN7O3.C26H23ClFN7O3.C24H30N4O4.C20H22N4O4.C20H23N3O2.C8H7ClFN3.C5H9IO2.CH2O3.2Cs.Li.2H2O.H/c1-2-40-25(38)8-10-37-20(12-19-11-18(17-3-4-17)5-6-24(19)37)14-36-15-23(33-34-36)28(39)31-13-22-27-26(30)21(29)7-9-35(27)16-32-22;27-19-5-7-33-14-30-20(25(33)24(19)28)11-29-26(38)21-13-34(32-31-21)12-18-10-17-9-16(15-1-2-15)3-4-22(17)35(18)8-6-23(36)37;1-5-31-22(29)10-11-28-19(13-18-12-17(16-6-7-16)8-9-21(18)28)14-27-15-20(25-26-27)23(30)32-24(2,3)4;1-2-28-19(25)7-8-24-16(11-23-12-17(20(26)27)21-22-23)10-15-9-14(13-3-4-13)5-6-18(15)24;1-20(2,3)25-19(24)18-12-23(22-21-18)11-13-8-15-6-7-16(14-4-5-14)10-17(15)9-13;9-5-1-2-13-4-12-6(3-11)8(13)7(5)10;1-2-8-5(7)3-4-6;2-1-4-3;;;;;;/h5-7,9,11-12,15-17H,2-4,8,10,13-14H2,1H3,(H,31,39);3-5,7,9-10,13-15H,1-2,6,8,11-12H2,(H,29,38)(H,36,37);8-9,12-13,15-16H,5-7,10-11,14H2,1-4H3;5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,26,27);6-7,9-10,12,14H,4-5,8,11H2,1-3H3;1-2,4H,3,11H2;2-4H2,1H3;1,3H;;;;2*1H2;/q;;;;;;;;3*+1;;;-1/p-2.

What are the key properties of dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate?

dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate has a molecular weight of 3055.80 g/mol, XLogP of 10.63, 44 rotatable bonds, 5 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;lithium;tert-butyl 1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylate;tert-butyl 1-[(5-cyclopropyl-1H-inden-2-yl)methyl]triazole-4-carboxylate;(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methanamine;3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid;1-[[5-cyclopropyl-1-(3-ethoxy-3-oxopropyl)indol-2-yl]methyl]triazole-4-carboxylic acid;ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate;ethyl 3-iodopropanoate;hydride;oxido formate;hydroxide;hydrate is sourced from PubChem (CID 161378070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).