potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride

C125H155Cl5KN15O31S9 — CID 161408085

About potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride

potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride (PubChem CID 161408085) has the molecular formula C125H155Cl5KN15O31S9 and a molecular weight of 2868.65 g/mol. Its IUPAC name is potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride.

Molecular Properties

• Compound Name: potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride
• PubChem CID: 161408085
• Molecular Formula: C125H155Cl5KN15O31S9
• Molecular Weight: 2868.65 g/mol
• Exact Mass: 2863.66
• IUPAC Name: potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride
• SMILES: CC(=O)[S-].CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CO)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)O)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CSC(C)=O)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NC1CCC(CO)CC1.O=CO.O=S(Cl)Cl.[K+]
• InChI: InChI=1S/C31H35N3O7S2.C26H31N3O5S2.C24H29N3O7S2.C17H23N3O3.C10H9ClN2O2.C7H7ClO2S.C7H15NO.C2H4OS.CH2O2.Cl2OS.ClH.K/c1-4-40-31(35)28-19-32-30-27(17-18-34(30)42(36,37)25-13-5-21(2)6-14-25)29(28)33-24-11-9-23(10-12-24)20-41-43(38,39)26-15-7-22(3)8-16-26;1-4-34-26(31)23-15-27-25-22(13-14-29(25)36(32,33)21-11-5-17(2)6-12-21)24(23)28-20-9-7-19(8-10-20)16-35-18(3)30;1-3-34-24(28)21-14-25-23-20(12-13-27(23)36(32,33)19-10-4-16(2)5-11-19)22(21)26-18-8-6-17(7-9-18)15-35(29,30)31;1-2-23-17(22)14-9-19-16-13(7-8-18-16)15(14)20-12-5-3-11(10-21)4-6-12;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;1-6-2-4-7(5-3-6)11(8,9)10;8-7-3-1-6(5-9)2-4-7;1-2(3)4;2-1-3;1-4(2)3;;/h5-8,13-19,23-24H,4,9-12,20H2,1-3H3,(H,32,33);5-6,11-15,19-20H,4,7-10,16H2,1-3H3,(H,27,28);4-5,10-14,17-18H,3,6-9,15H2,1-2H3,(H,25,26)(H,29,30,31);7-9,11-12,21H,2-6,10H2,1H3,(H2,18,19,20);3-5H,2H2,1H3,(H,12,13);2-5H,1H3;6-7,9H,1-5,8H2;1H3,(H,3,4);1H,(H,2,3);;1H;/q;;;;;;;;;;;+1/p-1
• InChIKey: ISAQCNKLHUAPTE-UHFFFAOYSA-M
• XLogP: 19.83
• TPSA: 679.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 35
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2868.65
LogP ≤ 5	19.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride?

The IUPAC name of potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride (CID 161408085) is potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride.

What is the SMILES notation for potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride?

The canonical SMILES for potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride is CC(=O)[S-].CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1NC1CCC(CO)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CS(=O)(=O)O)CC1.CCOC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1NC1CCC(CSC(C)=O)CC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cl.NC1CCC(CO)CC1.O=CO.O=S(Cl)Cl.[K+].

What is the InChIKey of potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride?

The InChIKey is ISAQCNKLHUAPTE-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35N3O7S2.C26H31N3O5S2.C24H29N3O7S2.C17H23N3O3.C10H9ClN2O2.C7H7ClO2S.C7H15NO.C2H4OS.CH2O2.Cl2OS.ClH.K/c1-4-40-31(35)28-19-32-30-27(17-18-34(30)42(36,37)25-13-5-21(2)6-14-25)29(28)33-24-11-9-23(10-12-24)20-41-43(38,39)26-15-7-22(3)8-16-26;1-4-34-26(31)23-15-27-25-22(13-14-29(25)36(32,33)21-11-5-17(2)6-12-21)24(23)28-20-9-7-19(8-10-20)16-35-18(3)30;1-3-34-24(28)21-14-25-23-20(12-13-27(23)36(32,33)19-10-4-16(2)5-11-19)22(21)26-18-8-6-17(7-9-18)15-35(29,30)31;1-2-23-17(22)14-9-19-16-13(7-8-18-16)15(14)20-12-5-3-11(10-21)4-6-12;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;1-6-2-4-7(5-3-6)11(8,9)10;8-7-3-1-6(5-9)2-4-7;1-2(3)4;2-1-3;1-4(2)3;;/h5-8,13-19,23-24H,4,9-12,20H2,1-3H3,(H,32,33);5-6,11-15,19-20H,4,7-10,16H2,1-3H3,(H,27,28);4-5,10-14,17-18H,3,6-9,15H2,1-2H3,(H,25,26)(H,29,30,31);7-9,11-12,21H,2-6,10H2,1H3,(H2,18,19,20);3-5H,2H2,1H3,(H,12,13);2-5H,1H3;6-7,9H,1-5,8H2;1H3,(H,3,4);1H,(H,2,3);;1H;/q;;;;;;;;;;;+1/p-1.

What are the key properties of potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride?

potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride has a molecular weight of 2868.65 g/mol, XLogP of 19.83, 35 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;(4-aminocyclohexyl)methanol;ethanethioate;[4-[[5-ethoxycarbonyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclohexyl]methanesulfonic acid;ethyl 4-[[4-(acetylsulfanylmethyl)cyclohexyl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[4-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 1-(4-methylphenyl)sulfonyl-4-[[4-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylate;formic acid;4-methylbenzenesulfonyl chloride;thionyl dichloride;hydrochloride is sourced from PubChem (CID 161408085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).