1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C39H48N5O12S2+ — CID 123917106

About 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 123917106) has the molecular formula C39H48N5O12S2+ and a molecular weight of 842.97 g/mol. Its IUPAC name is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 123917106
• Molecular Formula: C39H48N5O12S2+
• Molecular Weight: 842.97 g/mol
• Exact Mass: 842.27
• IUPAC Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CN(O)C(=O)c1cc2c([n+](CCCS(=O)(=O)O)c1)N=C(C=CC=CC=C1N(CCCCCC(=O)On3c(O)ccc3O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C
• InChI: InChI=1S/C39H47N5O12S2/c1-38(2)29-23-26(37(48)41(5)49)25-42(20-12-22-57(50,51)52)36(29)40-31(38)13-8-6-9-14-32-39(3,4)28-24-27(58(53,54)55)16-17-30(28)43(32)21-11-7-10-15-35(47)56-44-33(45)18-19-34(44)46/h6,8-9,13-14,16-19,23-25,49H,7,10-12,15,20-22H2,1-5H3,(H3-,45,46,50,51,52,53,54,55)/p+1
• InChIKey: BDVJETPOIISXFD-UHFFFAOYSA-O
• XLogP: 4.55
• TPSA: 240.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.97
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 123917106) is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is CN(O)C(=O)c1cc2c([n+](CCCS(=O)(=O)O)c1)N=C(C=CC=CC=C1N(CCCCCC(=O)On3c(O)ccc3O)c3ccc(S(=O)(=O)O)cc3C1(C)C)C2(C)C.

What is the InChIKey of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is BDVJETPOIISXFD-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H47N5O12S2/c1-38(2)29-23-26(37(48)41(5)49)25-42(20-12-22-57(50,51)52)36(29)40-31(38)13-8-6-9-14-32-39(3,4)28-24-27(58(53,54)55)16-17-30(28)43(32)21-11-7-10-15-35(47)56-44-33(45)18-19-34(44)46/h6,8-9,13-14,16-19,23-25,49H,7,10-12,15,20-22H2,1-5H3,(H3-,45,46,50,51,52,53,54,55)/p+1.

What are the key properties of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 842.97 g/mol, XLogP of 4.55, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[5-[5-[hydroxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 123917106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).