4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate

C78H76Br5N9O19S4 — CID 165096579

About 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate

4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate (PubChem CID 165096579) has the molecular formula C78H76Br5N9O19S4 and a molecular weight of 1971.30 g/mol. Its IUPAC name is 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate
• PubChem CID: 165096579
• Molecular Formula: C78H76Br5N9O19S4
• Molecular Weight: 1971.30 g/mol
• Exact Mass: 1965.01
• IUPAC Name: 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate
• SMILES: CCOC(=O)C1=CC2C(Br)=CNC(OC)C2N1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)c1cc2c(Br)cn(C)c(=O)c2n1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)c1cc2c(Br)cnc(OC)c2n1S(=O)(=O)c1ccc(C)cc1.COc1ncc(Br)c2c1CC=C2.COc1ncc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12
• InChI: InChI=1S/C18H21BrN2O5S.2C18H17BrN2O5S.C15H13BrN2O3S.C9H8BrNO/c2*1-4-26-18(22)15-9-13-14(19)10-20-17(25-3)16(13)21(15)27(23,24)12-7-5-11(2)6-8-12;1-4-26-18(23)15-9-13-14(19)10-20(3)17(22)16(13)21(15)27(24,25)12-7-5-11(2)6-8-12;1-10-3-5-11(6-4-10)22(19,20)18-8-7-12-13(16)9-17-15(21-2)14(12)18;1-12-9-7-4-2-3-6(7)8(10)5-11-9/h5-10,13,16-17,20H,4H2,1-3H3;2*5-10H,4H2,1-3H3;3-9H,1-2H3;2-3,5H,4H2,1H3
• InChIKey: XPNNTTSMOAKHQP-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 343.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.30
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate?

The IUPAC name of 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate (CID 165096579) is 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate.

What is the SMILES notation for 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate?

The canonical SMILES for 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate is CCOC(=O)C1=CC2C(Br)=CNC(OC)C2N1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)c1cc2c(Br)cn(C)c(=O)c2n1S(=O)(=O)c1ccc(C)cc1.CCOC(=O)c1cc2c(Br)cnc(OC)c2n1S(=O)(=O)c1ccc(C)cc1.COc1ncc(Br)c2c1CC=C2.COc1ncc(Br)c2ccn(S(=O)(=O)c3ccc(C)cc3)c12.

What is the InChIKey of 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate?

The InChIKey is XPNNTTSMOAKHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O5S.2C18H17BrN2O5S.C15H13BrN2O3S.C9H8BrNO/c2*1-4-26-18(22)15-9-13-14(19)10-20-17(25-3)16(13)21(15)27(23,24)12-7-5-11(2)6-8-12;1-4-26-18(23)15-9-13-14(19)10-20(3)17(22)16(13)21(15)27(24,25)12-7-5-11(2)6-8-12;1-10-3-5-11(6-4-10)22(19,20)18-8-7-12-13(16)9-17-15(21-2)14(12)18;1-12-9-7-4-2-3-6(7)8(10)5-11-9/h5-10,13,16-17,20H,4H2,1-3H3;2*5-10H,4H2,1-3H3;3-9H,1-2H3;2-3,5H,4H2,1H3.

What are the key properties of 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate?

4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate has a molecular weight of 1971.30 g/mol, XLogP of 14.37, 18 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-methoxy-7H-cyclopenta[c]pyridine;4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydropyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-7-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridine-2-carboxylate;ethyl 4-bromo-6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 165096579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).