7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine

C95H103BBrCl2N17O11 — CID 159660827

About 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine

7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine (PubChem CID 159660827) has the molecular formula C95H103BBrCl2N17O11 and a molecular weight of 1820.60 g/mol. Its IUPAC name is 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine.

Molecular Properties

• Compound Name: 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine
• PubChem CID: 159660827
• Molecular Formula: C95H103BBrCl2N17O11
• Molecular Weight: 1820.60 g/mol
• Exact Mass: 1817.67
• IUPAC Name: 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine
• SMILES: CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Br)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(NCc3ccccc3)c2C1=O.Cn1ccc2c(-c3ncc(N)c4c3CNC4=O)ccnc21.Cn1ccc2c(-c3ncc(NCc4ccccc4)c4c3CN(C(=O)OC(C)(C)C)C4)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21.NCc1ccccc1
• InChI: InChI=1S/C27H29N5O2.C19H20ClN3O3.C15H20BNO2.C15H13N5O.C12H12BrClN2O3.C7H9N/c1-27(2,3)34-26(33)32-16-21-22(17-32)24(19-10-12-28-25-20(19)11-13-31(25)4)30-15-23(21)29-14-18-8-6-5-7-9-18;1-19(2,3)26-18(25)23-11-13-15(17(23)24)14(10-22-16(13)20)21-9-12-7-5-4-6-8-12;1-14(2)15(3,4)19-16(18-14)12-7-6-8-13-11(12)9-10-17(13)5;1-20-5-3-9-8(2-4-17-14(9)20)13-10-6-19-15(21)12(10)11(16)7-18-13;1-12(2,3)19-11(18)16-5-6-8(10(16)17)7(13)4-15-9(6)14;8-6-7-4-2-1-3-5-7/h5-13,15,29H,14,16-17H2,1-4H3;4-8,10,21H,9,11H2,1-3H3;6-10H,1-5H3;2-5,7H,6,16H2,1H3,(H,19,21);4H,5H2,1-3H3;1-5H,6,8H2
• InChIKey: MSTXEYNMZHXLGN-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 338.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1820.60
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine?

The IUPAC name of 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine (CID 159660827) is 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine.

What is the SMILES notation for 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine?

The canonical SMILES for 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine is CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(Br)c2C1=O.CC(C)(C)OC(=O)N1Cc2c(Cl)ncc(NCc3ccccc3)c2C1=O.Cn1ccc2c(-c3ncc(N)c4c3CNC4=O)ccnc21.Cn1ccc2c(-c3ncc(NCc4ccccc4)c4c3CN(C(=O)OC(C)(C)C)C4)ccnc21.Cn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21.NCc1ccccc1.

What is the InChIKey of 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine?

The InChIKey is MSTXEYNMZHXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2.C19H20ClN3O3.C15H20BNO2.C15H13N5O.C12H12BrClN2O3.C7H9N/c1-27(2,3)34-26(33)32-16-21-22(17-32)24(19-10-12-28-25-20(19)11-13-31(25)4)30-15-23(21)29-14-18-8-6-5-7-9-18;1-19(2,3)26-18(25)23-11-13-15(17(23)24)14(10-22-16(13)20)21-9-12-7-5-4-6-8-12;1-14(2)15(3,4)19-16(18-14)12-7-6-8-13-11(12)9-10-17(13)5;1-20-5-3-9-8(2-4-17-14(9)20)13-10-6-19-15(21)12(10)11(16)7-18-13;1-12(2,3)19-11(18)16-5-6-8(10(16)17)7(13)4-15-9(6)14;8-6-7-4-2-1-3-5-7/h5-13,15,29H,14,16-17H2,1-4H3;4-8,10,21H,9,11H2,1-3H3;6-10H,1-5H3;2-5,7H,6,16H2,1H3,(H,19,21);4H,5H2,1-3H3;1-5H,6,8H2.

What are the key properties of 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine?

7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine has a molecular weight of 1820.60 g/mol, XLogP of 18.21, 10 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;tert-butyl 7-(benzylamino)-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-(benzylamino)-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 7-bromo-4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;phenylmethanamine is sourced from PubChem (CID 159660827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).