tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C77H79BCl2N14O18 — CID 158975556

IUPACtert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)OC(=O)N1Cc2c(Cl)ccc([N+](=O)[O-])c2C1=O.Cn1ccc2c(-c3ccc(N)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3ccc([N+](=O)[O-])c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.O=C1NCc2c(Cl)ccc([N+](=O)[O-])c21
InChIInChI=1S/C21H20N4O5.C21H22N4O3.C14H19BN2O2.C13H13ClN2O5.C8H5ClN2O3/c1-21(2,3)30-20(27)24-11-15-12(5-6-16(25(28)29)17(15)19(24)26)13-7-9-22-18-14(13)8-10-23(18)4;1-21(2,3)28-20(27)25-11-15-12(5-6-16(22)17(15)19(25)26)13-7-9-23-18-14(13)8-10-24(18)4;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-13(2,3)21-12(18)15-6-7-8(14)4-5-9(16(19)20)10(7)11(15)17;9-5-1-2-6(11(13)14)7-4(5)3-10-8(7)12/h5-10H,11H2,1-4H3;5-10H,11,22H2,1-4H3;6-9H,1-5H3;4-5H,6H2,1-3H3;1-2H,3H2,(H,10,12)
InChIKeyJOIRPONCEUXZIM-UHFFFAOYSA-N
MW1570.28 g/mol
LogP14.26
Rot. Bonds6

About tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 158975556) has the molecular formula C77H79BCl2N14O18 and a molecular weight of 1570.28 g/mol. Its IUPAC name is tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Nametert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
PubChem CID158975556
Molecular FormulaC77H79BCl2N14O18
Molecular Weight1570.28 g/mol
Exact Mass1568.52
IUPAC Nametert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
SMILESCC(C)(C)OC(=O)N1Cc2c(Cl)ccc([N+](=O)[O-])c2C1=O.Cn1ccc2c(-c3ccc(N)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3ccc([N+](=O)[O-])c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.O=C1NCc2c(Cl)ccc([N+](=O)[O-])c21
InChIInChI=1S/C21H20N4O5.C21H22N4O3.C14H19BN2O2.C13H13ClN2O5.C8H5ClN2O3/c1-21(2,3)30-20(27)24-11-15-12(5-6-16(25(28)29)17(15)19(24)26)13-7-9-22-18-14(13)8-10-23(18)4;1-21(2,3)28-20(27)25-11-15-12(5-6-16(22)17(15)19(25)26)13-7-9-23-18-14(13)8-10-24(18)4;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-13(2,3)21-12(18)15-6-7-8(14)4-5-9(16(19)20)10(7)11(15)17;9-5-1-2-6(11(13)14)7-4(5)3-10-8(7)12/h5-10H,11H2,1-4H3;5-10H,11,22H2,1-4H3;6-9H,1-5H3;4-5H,6H2,1-3H3;1-2H,3H2,(H,10,12)
InChIKeyJOIRPONCEUXZIM-UHFFFAOYSA-N
XLogP14.26
TPSA396.29 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds6
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.28
LogP ≤ 514.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 158975556) is tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is CC(C)(C)OC(=O)N1Cc2c(Cl)ccc([N+](=O)[O-])c2C1=O.Cn1ccc2c(-c3ccc(N)c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(-c3ccc([N+](=O)[O-])c4c3CN(C(=O)OC(C)(C)C)C4=O)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)ccnc21.O=C1NCc2c(Cl)ccc([N+](=O)[O-])c21.
What is the InChIKey of tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is JOIRPONCEUXZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5.C21H22N4O3.C14H19BN2O2.C13H13ClN2O5.C8H5ClN2O3/c1-21(2,3)30-20(27)24-11-15-12(5-6-16(25(28)29)17(15)19(24)26)13-7-9-22-18-14(13)8-10-23(18)4;1-21(2,3)28-20(27)25-11-15-12(5-6-16(22)17(15)19(25)26)13-7-9-23-18-14(13)8-10-24(18)4;1-13(2)14(3,4)19-15(18-13)11-6-8-16-12-10(11)7-9-17(12)5;1-13(2,3)21-12(18)15-6-7-8(14)4-5-9(16(19)20)10(7)11(15)17;9-5-1-2-6(11(13)14)7-4(5)3-10-8(7)12/h5-10H,11H2,1-4H3;5-10H,11,22H2,1-4H3;6-9H,1-5H3;4-5H,6H2,1-3H3;1-2H,3H2,(H,10,12).
What are the key properties of tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?
tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 1570.28 g/mol, XLogP of 14.26, 6 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-nitro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-4-nitro-3-oxo-1H-isoindole-2-carboxylate;4-chloro-7-nitro-2,3-dihydroisoindol-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158975556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).