1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine

C53H53ClN8O14S2 — CID 161050740

About 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine (PubChem CID 161050740) has the molecular formula C53H53ClN8O14S2 and a molecular weight of 1125.64 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 161050740
• Molecular Formula: C53H53ClN8O14S2
• Molecular Weight: 1125.64 g/mol
• Exact Mass: 1124.28
• IUPAC Name: 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine
• SMILES: CCOC(=O)Cl.CCOC(=O)c1cc2ccc(OC)nc2[nH]1.CCOC(=O)c1cc2ccc(OC)nc2n1S(=O)(=O)c1ccccc1.COc1ccc2cc[nH]c2n1.COc1ccc2ccn(S(=O)(=O)c3ccccc3)c2n1
• InChI: InChI=1S/C17H16N2O5S.C14H12N2O3S.C11H12N2O3.C8H8N2O.C3H5ClO2/c1-3-24-17(20)14-11-12-9-10-15(23-2)18-16(12)19(14)25(21,22)13-7-5-4-6-8-13;1-19-13-8-7-11-9-10-16(14(11)15-13)20(17,18)12-5-3-2-4-6-12;1-3-16-11(14)8-6-7-4-5-9(15-2)13-10(7)12-8;1-11-7-3-2-6-4-5-9-8(6)10-7;1-2-6-3(4)5/h4-11H,3H2,1-2H3;2-10H,1H3;4-6H,3H2,1-2H3,(H,12,13);2-5H,1H3,(H,9,10);2H2,1H3
• InChIKey: UCCKSEPHLPGVDA-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 277.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.64
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine (CID 161050740) is 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine is CCOC(=O)Cl.CCOC(=O)c1cc2ccc(OC)nc2[nH]1.CCOC(=O)c1cc2ccc(OC)nc2n1S(=O)(=O)c1ccccc1.COc1ccc2cc[nH]c2n1.COc1ccc2ccn(S(=O)(=O)c3ccccc3)c2n1.

What is the InChIKey of 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is UCCKSEPHLPGVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S.C14H12N2O3S.C11H12N2O3.C8H8N2O.C3H5ClO2/c1-3-24-17(20)14-11-12-9-10-15(23-2)18-16(12)19(14)25(21,22)13-7-5-4-6-8-13;1-19-13-8-7-11-9-10-16(14(11)15-13)20(17,18)12-5-3-2-4-6-12;1-3-16-11(14)8-6-7-4-5-9(15-2)13-10(7)12-8;1-11-7-3-2-6-4-5-9-8(6)10-7;1-2-6-3(4)5/h4-11H,3H2,1-2H3;2-10H,1H3;4-6H,3H2,1-2H3,(H,12,13);2-5H,1H3,(H,9,10);2H2,1H3.

What are the key properties of 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1125.64 g/mol, XLogP of 9.44, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine;ethyl 1-(benzenesulfonyl)-6-methoxypyrrolo[2,3-b]pyridine-2-carboxylate;ethyl carbonochloridate;ethyl 6-methoxy-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;6-methoxy-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161050740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).