tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride

C66H66Cl3F3N12O11 — CID 158209841

About tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride

tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride (PubChem CID 158209841) has the molecular formula C66H66Cl3F3N12O11 and a molecular weight of 1366.68 g/mol. Its IUPAC name is tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride
• PubChem CID: 158209841
• Molecular Formula: C66H66Cl3F3N12O11
• Molecular Weight: 1366.68 g/mol
• Exact Mass: 1364.40
• IUPAC Name: tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.Cc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.Cc1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.Cl.Clc1cc2c(cn1)CNC2.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2cccnc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H16N4O6.C13H18N2O2.C12H15ClN2O2.C10H9F3N2O.C7H7ClN2.ClH/c29-23(33-18-9-3-1-4-10-18)27(24(30)34-19-11-5-2-6-12-19)22-21(28(31)32)14-13-20(26-22)17-8-7-15-25-16-17;1-9-5-10-7-15(8-11(10)6-14-9)12(16)17-13(2,3)4;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;1-6-2-7-4-15(5-8(7)3-14-6)9(16)10(11,12)13;8-7-1-5-2-9-3-6(5)4-10-7;/h1-16H;5-6H,7-8H2,1-4H3;4-5H,6-7H2,1-3H3;2-3H,4-5H2,1H3;1,4,9H,2-3H2;1H
• InChIKey: MWKVNJXHFHRXOX-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 267.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1366.68
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride?

The IUPAC name of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride (CID 158209841) is tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride.

What is the SMILES notation for tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride?

The canonical SMILES for tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride is CC(C)(C)OC(=O)N1Cc2cnc(Cl)cc2C1.Cc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.Cc1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.Cl.Clc1cc2c(cn1)CNC2.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2cccnc2)ccc1[N+](=O)[O-].

What is the InChIKey of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride?

The InChIKey is MWKVNJXHFHRXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O6.C13H18N2O2.C12H15ClN2O2.C10H9F3N2O.C7H7ClN2.ClH/c29-23(33-18-9-3-1-4-10-18)27(24(30)34-19-11-5-2-6-12-19)22-21(28(31)32)14-13-20(26-22)17-8-7-15-25-16-17;1-9-5-10-7-15(8-11(10)6-14-9)12(16)17-13(2,3)4;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;1-6-2-7-4-15(5-8(7)3-14-6)9(16)10(11,12)13;8-7-1-5-2-9-3-6(5)4-10-7;/h1-16H;5-6H,7-8H2,1-4H3;4-5H,6-7H2,1-3H3;2-3H,4-5H2,1H3;1,4,9H,2-3H2;1H.

What are the key properties of tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride?

tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride has a molecular weight of 1366.68 g/mol, XLogP of 14.44, 5 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;tert-butyl 6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate;6-chloro-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;phenyl N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-N-phenoxycarbonylcarbamate;2,2,2-trifluoro-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 158209841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).