4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid

C40H47N4O7S+ — CID 123424951

IUPAC4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid
SMILESCCCN1C(=CC=CC=CC2=Nc3c(cc(C(=O)N(C)OC)c[n+]3CCC)C2(C)C)C(C)(Cc2ccc(C(=O)O)cc2)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C40H46N4O7S/c1-8-21-43-26-29(37(45)42(6)51-7)23-32-36(43)41-34(39(32,3)4)13-11-10-12-14-35-40(5,25-27-15-17-28(18-16-27)38(46)47)31-24-30(52(48,49)50)19-20-33(31)44(35)22-9-2/h10-20,23-24,26H,8-9,21-22,25H2,1-7H3,(H-,46,47,48,49,50)/p+1
InChIKeyJQMPFCMSAPAFNJ-UHFFFAOYSA-O
MW727.90 g/mol
LogP6.75
Rot. Bonds13

About 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid

4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid (PubChem CID 123424951) has the molecular formula C40H47N4O7S+ and a molecular weight of 727.90 g/mol. Its IUPAC name is 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid
PubChem CID123424951
Molecular FormulaC40H47N4O7S+
Molecular Weight727.90 g/mol
Exact Mass727.32
IUPAC Name4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid
SMILESCCCN1C(=CC=CC=CC2=Nc3c(cc(C(=O)N(C)OC)c[n+]3CCC)C2(C)C)C(C)(Cc2ccc(C(=O)O)cc2)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C40H46N4O7S/c1-8-21-43-26-29(37(45)42(6)51-7)23-32-36(43)41-34(39(32,3)4)13-11-10-12-14-35-40(5,25-27-15-17-28(18-16-27)38(46)47)31-24-30(52(48,49)50)19-20-33(31)44(35)22-9-2/h10-20,23-24,26H,8-9,21-22,25H2,1-7H3,(H-,46,47,48,49,50)/p+1
InChIKeyJQMPFCMSAPAFNJ-UHFFFAOYSA-O
XLogP6.75
TPSA140.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.90
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 118026447
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
6-[(2E)-2-[(2E,4E,6E)-7-[5-[5-carboxypentoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90147889
(2E)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2-[(E)-3-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 90145603
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
(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
(2E)-2-[(E)-3-[5-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-methylcarbamoyl]-3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 129058893
6-[(2E)-2-[(2E,4E)-5-[(4Z)-4-[(E)-2-[methoxy(methyl)carbamoyl]but-2-enylidene]-3,3-dimethyl-5-methylidenepyrrol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90147853
2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
CID 74066547
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
(2Z)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(3,3,7-trimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 23586376
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 123503840

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid (CID 123424951) is 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid is CCCN1C(=CC=CC=CC2=Nc3c(cc(C(=O)N(C)OC)c[n+]3CCC)C2(C)C)C(C)(Cc2ccc(C(=O)O)cc2)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid?
The InChIKey is JQMPFCMSAPAFNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H46N4O7S/c1-8-21-43-26-29(37(45)42(6)51-7)23-32-36(43)41-34(39(32,3)4)13-11-10-12-14-35-40(5,25-27-15-17-28(18-16-27)38(46)47)31-24-30(52(48,49)50)19-20-33(31)44(35)22-9-2/h10-20,23-24,26H,8-9,21-22,25H2,1-7H3,(H-,46,47,48,49,50)/p+1.
What are the key properties of 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid?
4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid has a molecular weight of 727.90 g/mol, XLogP of 6.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-[5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7-propylpyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1-propyl-5-sulfoindol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 123424951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).