5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride

C65H74Br2ClN9O16S4 — CID 158588805

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride

5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride (PubChem CID 158588805) has the molecular formula C65H74Br2ClN9O16S4 and a molecular weight of 1560.88 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride
• PubChem CID: 158588805
• Molecular Formula: C65H74Br2ClN9O16S4
• Molecular Weight: 1560.88 g/mol
• Exact Mass: 1557.22
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride
• SMILES: Brc1cnc2[nH]ccc2c1.CCCS(=O)(=O)Nc1cccc(C(=O)Cl)c1.CCCS(=O)(=O)Nc1cccc(C(=O)O)c1.CCCS(=O)(=O)Nc1cccc(C(=O)OCC)c1.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Br)cc23)c1.CCOC(=O)c1cccc(N)c1
• InChI: InChI=1S/C17H16BrN3O3S.C12H17NO4S.C10H12ClNO3S.C10H13NO4S.C9H11NO2.C7H5BrN2/c1-2-6-25(23,24)21-13-5-3-4-11(7-13)16(22)15-10-20-17-14(15)8-12(18)9-19-17;1-3-8-18(15,16)13-11-7-5-6-10(9-11)12(14)17-4-2;1-2-6-16(14,15)12-9-5-3-4-8(7-9)10(11)13;1-2-6-16(14,15)11-9-5-3-4-8(7-9)10(12)13;1-2-12-9(11)7-4-3-5-8(10)6-7;8-6-3-5-1-2-9-7(5)10-4-6/h3-5,7-10,21H,2,6H2,1H3,(H,19,20);5-7,9,13H,3-4,8H2,1-2H3;3-5,7,12H,2,6H2,1H3;3-5,7,11H,2,6H2,1H3,(H,12,13);3-6H,2,10H2,1H3;1-4H,(H,9,10)
• InChIKey: HUEFPCDEMVWXRF-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 392.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1560.88
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride (CID 158588805) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride is Brc1cnc2[nH]ccc2c1.CCCS(=O)(=O)Nc1cccc(C(=O)Cl)c1.CCCS(=O)(=O)Nc1cccc(C(=O)O)c1.CCCS(=O)(=O)Nc1cccc(C(=O)OCC)c1.CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(Br)cc23)c1.CCOC(=O)c1cccc(N)c1.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride?

The InChIKey is HUEFPCDEMVWXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S.C12H17NO4S.C10H12ClNO3S.C10H13NO4S.C9H11NO2.C7H5BrN2/c1-2-6-25(23,24)21-13-5-3-4-11(7-13)16(22)15-10-20-17-14(15)8-12(18)9-19-17;1-3-8-18(15,16)13-11-7-5-6-10(9-11)12(14)17-4-2;1-2-6-16(14,15)12-9-5-3-4-8(7-9)10(11)13;1-2-6-16(14,15)11-9-5-3-4-8(7-9)10(12)13;1-2-12-9(11)7-4-3-5-8(10)6-7;8-6-3-5-1-2-9-7(5)10-4-6/h3-5,7-10,21H,2,6H2,1H3,(H,19,20);5-7,9,13H,3-4,8H2,1-2H3;3-5,7,12H,2,6H2,1H3;3-5,7,11H,2,6H2,1H3,(H,12,13);3-6H,2,10H2,1H3;1-4H,(H,9,10).

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride?

5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride has a molecular weight of 1560.88 g/mol, XLogP of 13.25, 24 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;ethyl 3-aminobenzoate;ethyl 3-(propylsulfonylamino)benzoate;3-(propylsulfonylamino)benzoic acid;3-(propylsulfonylamino)benzoyl chloride is sourced from PubChem (CID 158588805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).