tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate)

C78H72Cl4N12O17S4-2 — CID 160845963

About tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate)

tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate) (PubChem CID 160845963) has the molecular formula C78H72Cl4N12O17S4-2 and a molecular weight of 1719.58 g/mol. Its IUPAC name is tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate).

Molecular Properties

• Compound Name: tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate)
• PubChem CID: 160845963
• Molecular Formula: C78H72Cl4N12O17S4-2
• Molecular Weight: 1719.58 g/mol
• Exact Mass: 1716.28
• IUPAC Name: tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate)
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]cc(C(N)=O)c45)c3O2)CC1.Cc1ccc(S(=O)(=O)n2cc(C(=O)O)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C(N)=O)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)[O-])cc1.Cc1ccc(S(=O)[O-])cc1.OCc1c[nH]c2nccc(Cl)c12
• InChI: InChI=1S/C26H28ClN5O5.C15H12ClN3O3S.C15H11ClN2O4S.C8H7ClN2O.2C7H8O2S/c1-26(2,3)37-25(35)32-8-6-31(7-9-32)24(34)19-11-14-10-15(27)12-17(21(14)36-19)16-4-5-29-23-20(16)18(13-30-23)22(28)33;1-9-2-4-10(5-3-9)23(21,22)19-8-11(14(17)20)13-12(16)6-7-18-15(13)19;1-9-2-4-10(5-3-9)23(21,22)18-8-11(15(19)20)13-12(16)6-7-17-14(13)18;9-6-1-2-10-8-7(6)5(4-12)3-11-8;2*1-6-2-4-7(5-3-6)10(8)9/h4-5,10,12-13,19H,6-9,11H2,1-3H3,(H2,28,33)(H,29,30);2-8H,1H3,(H2,17,20);2-8H,1H3,(H,19,20);1-3,12H,4H2,(H,10,11);2*2-5H,1H3,(H,8,9)/p-2
• InChIKey: ORUHYGIVDRFNEB-UHFFFAOYSA-L
• XLogP: 12.81
• TPSA: 444.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1719.58
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate)?

The IUPAC name of tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate) (CID 160845963) is tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate).

What is the SMILES notation for tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate)?

The canonical SMILES for tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate) is CC(C)(C)OC(=O)N1CCN(C(=O)C2Cc3cc(Cl)cc(-c4ccnc5[nH]cc(C(N)=O)c45)c3O2)CC1.Cc1ccc(S(=O)(=O)n2cc(C(=O)O)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(C(N)=O)c3c(Cl)ccnc32)cc1.Cc1ccc(S(=O)[O-])cc1.Cc1ccc(S(=O)[O-])cc1.OCc1c[nH]c2nccc(Cl)c12.

What is the InChIKey of tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate)?

The InChIKey is ORUHYGIVDRFNEB-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H28ClN5O5.C15H12ClN3O3S.C15H11ClN2O4S.C8H7ClN2O.2C7H8O2S/c1-26(2,3)37-25(35)32-8-6-31(7-9-32)24(34)19-11-14-10-15(27)12-17(21(14)36-19)16-4-5-29-23-20(16)18(13-30-23)22(28)33;1-9-2-4-10(5-3-9)23(21,22)19-8-11(14(17)20)13-12(16)6-7-18-15(13)19;1-9-2-4-10(5-3-9)23(21,22)18-8-11(15(19)20)13-12(16)6-7-17-14(13)18;9-6-1-2-10-8-7(6)5(4-12)3-11-8;2*1-6-2-4-7(5-3-6)10(8)9/h4-5,10,12-13,19H,6-9,11H2,1-3H3,(H2,28,33)(H,29,30);2-8H,1H3,(H2,17,20);2-8H,1H3,(H,19,20);1-3,12H,4H2,(H,10,11);2*2-5H,1H3,(H,8,9)/p-2.

What are the key properties of tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate)?

tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate) has a molecular weight of 1719.58 g/mol, XLogP of 12.81, 12 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(3-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxamide;4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid;(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;bis(4-methylbenzenesulfinate) is sourced from PubChem (CID 160845963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).