2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione

C120H105ClF4N18O19 — CID 161113787

About 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione

2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione (PubChem CID 161113787) has the molecular formula C120H105ClF4N18O19 and a molecular weight of 2214.71 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione
• PubChem CID: 161113787
• Molecular Formula: C120H105ClF4N18O19
• Molecular Weight: 2214.71 g/mol
• Exact Mass: 2212.74
• IUPAC Name: 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione
• SMILES: C.CC(C)(C)OC(=O)n1ccc2ccc(N)nc21.CC(C)(C)OC(=O)n1ccc2ccc(N3C(=O)c4ccccc4C3=O)nc21.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cc4ccc5ccn(C(=O)OC(C)(C)C)c5n4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.Nc1ccc2cc[nH]c2n1.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1c1ccc2cc[nH]c2n1
• InChI: InChI=1S/C35H32F2N4O5.C22H17ClF2N2O3.C20H17N3O4.C15H9N3O2.C12H15N3O2.C8H4O3.C7H7N3.CH4/c1-35(2,3)46-34(43)41-14-13-20-9-11-23(38-32(20)41)15-22-16-27(31-25(36)7-6-8-26(31)37)39-28-19-40(33(42)30(22)28)18-21-10-12-24(44-4)17-29(21)45-5;1-29-13-7-6-12(19(8-13)30-2)10-27-11-18-20(22(27)28)14(23)9-17(26-18)21-15(24)4-3-5-16(21)25;1-20(2,3)27-19(26)22-11-10-12-8-9-15(21-16(12)22)23-17(24)13-6-4-5-7-14(13)18(23)25;19-14-10-3-1-2-4-11(10)15(20)18(14)12-6-5-9-7-8-16-13(9)17-12;1-12(2,3)17-11(16)15-7-6-8-4-5-9(13)14-10(8)15;9-7-5-3-1-2-4-6(5)8(10)11-7;8-6-2-1-5-3-4-9-7(5)10-6;/h6-14,16-17H,15,18-19H2,1-5H3;3-9H,10-11H2,1-2H3;4-11H,1-3H3;1-8H,(H,16,17);4-7H,1-3H3,(H2,13,14);1-4H;1-4H,(H3,8,9,10);1H4
• InChIKey: UKAVUIDRSRXWDM-UHFFFAOYSA-N
• XLogP: 22.94
• TPSA: 463.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2214.71
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione?

The IUPAC name of 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione (CID 161113787) is 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione.

What is the SMILES notation for 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione?

The canonical SMILES for 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione is C.CC(C)(C)OC(=O)n1ccc2ccc(N)nc21.CC(C)(C)OC(=O)n1ccc2ccc(N3C(=O)c4ccccc4C3=O)nc21.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cc4ccc5ccn(C(=O)OC(C)(C)C)c5n4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)cc(Cl)c3C2=O)c(OC)c1.Nc1ccc2cc[nH]c2n1.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1c1ccc2cc[nH]c2n1.

What is the InChIKey of 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione?

The InChIKey is UKAVUIDRSRXWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N4O5.C22H17ClF2N2O3.C20H17N3O4.C15H9N3O2.C12H15N3O2.C8H4O3.C7H7N3.CH4/c1-35(2,3)46-34(43)41-14-13-20-9-11-23(38-32(20)41)15-22-16-27(31-25(36)7-6-8-26(31)37)39-28-19-40(33(42)30(22)28)18-21-10-12-24(44-4)17-29(21)45-5;1-29-13-7-6-12(19(8-13)30-2)10-27-11-18-20(22(27)28)14(23)9-17(26-18)21-15(24)4-3-5-16(21)25;1-20(2,3)27-19(26)22-11-10-12-8-9-15(21-16(12)22)23-17(24)13-6-4-5-7-14(13)18(23)25;19-14-10-3-1-2-4-11(10)15(20)18(14)12-6-5-9-7-8-16-13(9)17-12;1-12(2,3)17-11(16)15-7-6-8-4-5-9(13)14-10(8)15;9-7-5-3-1-2-4-6(5)8(10)11-7;8-6-2-1-5-3-4-9-7(5)10-6;/h6-14,16-17H,15,18-19H2,1-5H3;3-9H,10-11H2,1-2H3;4-11H,1-3H3;1-8H,(H,16,17);4-7H,1-3H3,(H2,13,14);1-4H;1-4H,(H3,8,9,10);1H4.

What are the key properties of 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione?

2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione has a molecular weight of 2214.71 g/mol, XLogP of 22.94, 14 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzofuran-1,3-dione;tert-butyl 6-aminopyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 6-(1,3-dioxoisoindol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;methane;1H-pyrrolo[2,3-b]pyridin-6-amine;2-(1H-pyrrolo[2,3-b]pyridin-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 161113787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).