potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide

C78H100Cl3I4KN16O11 — CID 157129769

About potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide

potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide (PubChem CID 157129769) has the molecular formula C78H100Cl3I4KN16O11 and a molecular weight of 2090.83 g/mol. Its IUPAC name is potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide.

Molecular Properties

• Compound Name: potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide
• PubChem CID: 157129769
• Molecular Formula: C78H100Cl3I4KN16O11
• Molecular Weight: 2090.83 g/mol
• Exact Mass: 2088.26
• IUPAC Name: potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide
• SMILES: C#CCCCC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1cc(I)c2ccncc21.CCCCC#CC(=O)c1cn(C(=O)OC(C)(C)C)c2cnccc12.CCCCc1cc(-c2c[nH]c3cnccc23)nc(N)n1.ClCCl.II.Ic1c[nH]c2cnccc12.NC(N)=[NH2+].[Cl-].[K+].[OH-].c1cc2cc[nH]c2cn1
• InChI: InChI=1S/C19H22N2O3.C15H17N5.C12H13IN2O2.C10H18O5.C7H5IN2.C7H6N2.C6H10.CH2Cl2.CH5N3.ClH.I2.K.H2O/c1-5-6-7-8-9-17(22)15-13-21(18(23)24-19(2,3)4)16-12-20-11-10-14(15)16;1-2-3-4-10-7-13(20-15(16)19-10)12-8-18-14-9-17-6-5-11(12)14;1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6-3-10-7-4-9-2-1-5(6)7;1-3-8-5-7-6(1)2-4-9-7;1-3-5-6-4-2;2-1-3;2-1(3)4;;1-2;;/h10-13H,5-7H2,1-4H3;5-9,18H,2-4H2,1H3,(H2,16,19,20);4-7H,1-3H3;1-6H3;1-4,10H;1-5,9H;1H,4-6H2,2H3;1H2;(H5,2,3,4);1H;;;1H2/q;;;;;;;;;;;+1;/p-1
• InChIKey: PMJPULPGFXBBHR-UHFFFAOYSA-M
• XLogP: 13.02
• TPSA: 412.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2090.83
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide?

The IUPAC name of potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide (CID 157129769) is potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide.

What is the SMILES notation for potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide?

The canonical SMILES for potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide is C#CCCCC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1cc(I)c2ccncc21.CCCCC#CC(=O)c1cn(C(=O)OC(C)(C)C)c2cnccc12.CCCCc1cc(-c2c[nH]c3cnccc23)nc(N)n1.ClCCl.II.Ic1c[nH]c2cnccc12.NC(N)=[NH2+].[Cl-].[K+].[OH-].c1cc2cc[nH]c2cn1.

What is the InChIKey of potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide?

The InChIKey is PMJPULPGFXBBHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N2O3.C15H17N5.C12H13IN2O2.C10H18O5.C7H5IN2.C7H6N2.C6H10.CH2Cl2.CH5N3.ClH.I2.K.H2O/c1-5-6-7-8-9-17(22)15-13-21(18(23)24-19(2,3)4)16-12-20-11-10-14(15)16;1-2-3-4-10-7-13(20-15(16)19-10)12-8-18-14-9-17-6-5-11(12)14;1-12(2,3)17-11(16)15-7-9(13)8-4-5-14-6-10(8)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-6-3-10-7-4-9-2-1-5(6)7;1-3-8-5-7-6(1)2-4-9-7;1-3-5-6-4-2;2-1-3;2-1(3)4;;1-2;;/h10-13H,5-7H2,1-4H3;5-9,18H,2-4H2,1H3,(H2,16,19,20);4-7H,1-3H3;1-6H3;1-4,10H;1-5,9H;1H,4-6H2,2H3;1H2;(H5,2,3,4);1H;;;1H2/q;;;;;;;;;;;+1;/p-1.

What are the key properties of potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide?

potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide has a molecular weight of 2090.83 g/mol, XLogP of 13.02, 9 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl 3-hept-2-ynoylpyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl 3-iodopyrrolo[2,3-c]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-butyl-6-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine;diaminomethylideneazanium;dichloromethane;hex-1-yne;3-iodo-1H-pyrrolo[2,3-c]pyridine;molecular iodine;1H-pyrrolo[2,3-c]pyridine;chloride;hydroxide is sourced from PubChem (CID 157129769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).