3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate

C38H46N5O15PS2 — CID 140640664

About 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate

3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate (PubChem CID 140640664) has the molecular formula C38H46N5O15PS2 and a molecular weight of 907.91 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate
• PubChem CID: 140640664
• Molecular Formula: C38H46N5O15PS2
• Molecular Weight: 907.91 g/mol
• Exact Mass: 907.22
• IUPAC Name: 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate
• SMILES: CN(OCC(=O)ON1C(=O)CCC1=O)C(=O)c1cc2c([n+](CCCS(=O)(=O)[O-])c1)N=C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(P(=O)(O)O)cc3C1(C)C)C2(C)C
• InChI: InChI=1S/C38H46N5O15PS2/c1-37(2)28-21-25(36(47)40(5)57-24-34(46)58-43-32(44)15-16-33(43)45)23-41(17-9-19-60(51,52)53)35(28)39-30(37)11-7-6-8-12-31-38(3,4)27-22-26(59(48,49)50)13-14-29(27)42(31)18-10-20-61(54,55)56/h6-8,11-14,21-23H,9-10,15-20,24H2,1-5H3,(H3-,48,49,50,51,52,53,54,55,56)
• InChIKey: GKPITRKVOLYYOE-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 281.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.91
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate (CID 140640664) is 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-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-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate is CN(OCC(=O)ON1C(=O)CCC1=O)C(=O)c1cc2c([n+](CCCS(=O)(=O)[O-])c1)N=C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(P(=O)(O)O)cc3C1(C)C)C2(C)C.

What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate?

The InChIKey is GKPITRKVOLYYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N5O15PS2/c1-37(2)28-21-25(36(47)40(5)57-24-34(46)58-43-32(44)15-16-33(43)45)23-41(17-9-19-60(51,52)53)35(28)39-30(37)11-7-6-8-12-31-38(3,4)27-22-26(59(48,49)50)13-14-29(27)42(31)18-10-20-61(54,55)56/h6-8,11-14,21-23H,9-10,15-20,24H2,1-5H3,(H3-,48,49,50,51,52,53,54,55,56).

What are the key properties of 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate?

3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate has a molecular weight of 907.91 g/mol, XLogP of 1.76, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-phosphono-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-5-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-methylcarbamoyl]-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]propane-1-sulfonate is sourced from PubChem (CID 140640664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).