(2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate

C33H40BrN3O5S — CID 168842502

About (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate

(2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate (PubChem CID 168842502) has the molecular formula C33H40BrN3O5S and a molecular weight of 670.67 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
• PubChem CID: 168842502
• Molecular Formula: C33H40BrN3O5S
• Molecular Weight: 670.67 g/mol
• Exact Mass: 669.19
• IUPAC Name: (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate
• SMILES: CCC[n+]1cc(Br)cc2c1N=C(/C=C/C=C/C=C1/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)C2(C)C
• InChI: InChI=1S/C33H40BrN3O5S/c1-6-18-36-22-23(34)20-26-31(36)35-28(32(26,2)3)13-9-7-10-14-29-33(4,5)25-21-24(43(40,41)42)16-17-27(25)37(29)19-12-8-11-15-30(38)39/h7,9-10,13-14,16-17,20-22H,6,8,11-12,15,18-19H2,1-5H3,(H-,38,39,40,41,42)
• InChIKey: YXHWXAKHILKLFN-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 113.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.67
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate (CID 168842502) is (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate is CCC[n+]1cc(Br)cc2c1N=C(/C=C/C=C/C=C1/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C1(C)C)C2(C)C.

What is the InChIKey of (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?

The InChIKey is YXHWXAKHILKLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN3O5S/c1-6-18-36-22-23(34)20-26-31(36)35-28(32(26,2)3)13-9-7-10-14-29-33(4,5)25-21-24(43(40,41)42)16-17-27(25)37(29)19-12-8-11-15-30(38)39/h7,9-10,13-14,16-17,20-22H,6,8,11-12,15,18-19H2,1-5H3,(H-,38,39,40,41,42).

What are the key properties of (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate has a molecular weight of 670.67 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-(5-bromo-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]-1-(5-carboxypentyl)-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 168842502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).