3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate

C36H46N4O10S2 — CID 140640674

About 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate

3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate (PubChem CID 140640674) has the molecular formula C36H46N4O10S2 and a molecular weight of 758.92 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate
• PubChem CID: 140640674
• Molecular Formula: C36H46N4O10S2
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.27
• IUPAC Name: 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate
• SMILES: CON(C)C(=O)c1cc2c([n+](CCCS(=O)(=O)[O-])c1)N=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/C36H46N4O10S2/c1-35(2)28-22-25(34(43)38(5)50-6)24-39(19-13-21-51(44,45)46)33(28)37-30(35)14-9-7-10-15-31-36(3,4)27-23-26(52(47,48)49)17-18-29(27)40(31)20-12-8-11-16-32(41)42/h7,9-10,14-15,17-18,22-24H,8,11-13,16,19-21H2,1-6H3,(H2-,41,42,44,45,46,47,48,49)
• InChIKey: FHCYCCDEGOTTRV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 197.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate (CID 140640674) is 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate is CON(C)C(=O)c1cc2c([n+](CCCS(=O)(=O)[O-])c1)N=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 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate?

The InChIKey is FHCYCCDEGOTTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O10S2/c1-35(2)28-22-25(34(43)38(5)50-6)24-39(19-13-21-51(44,45)46)33(28)37-30(35)14-9-7-10-15-31-36(3,4)27-23-26(52(47,48)49)17-18-29(27)40(31)20-12-8-11-16-32(41)42/h7,9-10,14-15,17-18,22-24H,8,11-13,16,19-21H2,1-6H3,(H2-,41,42,44,45,46,47,48,49).

What are the key properties of 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate?

3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate has a molecular weight of 758.92 g/mol, XLogP of 4.59, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-5-[methoxy(methyl)carbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate is sourced from PubChem (CID 140640674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).