1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid

C42H53N5O11S2 — CID 123889076

About 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 123889076) has the molecular formula C42H53N5O11S2 and a molecular weight of 868.04 g/mol. Its IUPAC name is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 123889076
• Molecular Formula: C42H53N5O11S2
• Molecular Weight: 868.04 g/mol
• Exact Mass: 867.32
• IUPAC Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CON(C)C(=O)C1=CN(CCCS(=O)O)C2N=C(C=CC=CC=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)C2=C1
• InChI: InChI=1S/C42H53N5O11S2/c1-41(2)32-26-29(40(51)44(5)57-6)28-45(23-15-25-59(52)53)39(32)43-34(41)16-11-8-7-9-12-17-35-42(3,4)31-27-30(60(54,55)56)19-20-33(31)46(35)24-14-10-13-18-38(50)58-47-36(48)21-22-37(47)49/h7-9,11-12,16-17,19-22,26-28,39,48-49H,10,13-15,18,23-25H2,1-6H3,(H,52,53)(H,54,55,56)
• InChIKey: QSZQFWHKBPILEE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 211.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.04
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 123889076) is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid is CON(C)C(=O)C1=CN(CCCS(=O)O)C2N=C(C=CC=CC=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)C2=C1.

What is the InChIKey of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is QSZQFWHKBPILEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O11S2/c1-41(2)32-26-29(40(51)44(5)57-6)28-45(23-15-25-59(52)53)39(32)43-34(41)16-11-8-7-9-12-17-35-42(3,4)31-27-30(60(54,55)56)19-20-33(31)46(35)24-14-10-13-18-38(50)58-47-36(48)21-22-37(47)49/h7-9,11-12,16-17,19-22,26-28,39,48-49H,10,13-15,18,23-25H2,1-6H3,(H,52,53)(H,54,55,56).

What are the key properties of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid?

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 868.04 g/mol, XLogP of 5.58, 18 rotatable bonds, 4 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-[7-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfinopropyl)-7aH-pyrrolo[2,3-b]pyridin-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 123889076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).