2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid

C35H46N4O6S3 — CID 144616764

IUPAC2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid
SMILESCSc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C1=NC3C(=CC(C(=O)N(C)OCC(=O)O)=CN3CCCSO)C1(C)C)N2CCCSO
InChIInChI=1S/C35H46N4O6S3/c1-34(2)27-20-24(33(42)37(5)45-23-31(40)41)22-38(16-10-18-47-43)32(27)36-29(34)12-8-7-9-13-30-35(3,4)26-21-25(46-6)14-15-28(26)39(30)17-11-19-48-44/h7-9,12-15,20-22,32,43-44H,10-11,16-19,23H2,1-6H3,(H,40,41)/b9-7+,12-8+,30-13+
InChIKeyJZAFGZUVWSLCOW-ISWPIUBBSA-N
MW714.98 g/mol
LogP7.10
Rot. Bonds16

About 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid

2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid (PubChem CID 144616764) has the molecular formula C35H46N4O6S3 and a molecular weight of 714.98 g/mol. Its IUPAC name is 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid
PubChem CID144616764
Molecular FormulaC35H46N4O6S3
Molecular Weight714.98 g/mol
Exact Mass714.26
IUPAC Name2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid
SMILESCSc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C1=NC3C(=CC(C(=O)N(C)OCC(=O)O)=CN3CCCSO)C1(C)C)N2CCCSO
InChIInChI=1S/C35H46N4O6S3/c1-34(2)27-20-24(33(42)37(5)45-23-31(40)41)22-38(16-10-18-47-43)32(27)36-29(34)12-8-7-9-13-30-35(3,4)26-21-25(46-6)14-15-28(26)39(30)17-11-19-48-44/h7-9,12-15,20-22,32,43-44H,10-11,16-19,23H2,1-6H3,(H,40,41)/b9-7+,12-8+,30-13+
InChIKeyJZAFGZUVWSLCOW-ISWPIUBBSA-N
XLogP7.10
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.98
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid with MolForge

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Related Compounds

2-[[2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid
CID 129059019
2-[(1E,3E,5E)-5-[5-hydroxysulfanyl-1-(3-hydroxysulfanylpropyl)-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-7-(3-hydroxysulfanylpropyl)-N,3,3-trimethyl-N-(2-oxoethylsulfanyl)-7aH-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 129058927
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E)-5-[7-(3-hydroxysulfanylpropyl)-5-[methoxy(methyl)carbamoyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate
CID 129058902
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
(2,5-dioxopyrrolidin-1-yl) 6-[(2E)-5-hydroxysulfanyl-2-[(2E,4E,6E)-7-[7-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-[methyl(phenoxy)carbamoyl]-7,7a-dihydropyrrolo[2,3-b]pyridin-7-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate
CID 144616731
2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide
CID 143637695
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,4E,6E)-N-benzyl-2-[1-(benzylamino)ethenyl]-6-[3,3-dimethyl-5-methylsulfanyl-1-[3-(propanoylamino)propyl]indol-2-ylidene]hexa-2,4-dienamide
CID 143637645
(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(2E,4E)-5-[5-[methoxy(methyl)carbamoyl]-3,3,7a-trimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 144616742
1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[1,3,3-trimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]indole-5-sulfonic acid
CID 91271555
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)-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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid?
The IUPAC name of 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid (CID 144616764) is 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid.
What is the SMILES notation for 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid?
The canonical SMILES for 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid is CSc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C1=NC3C(=CC(C(=O)N(C)OCC(=O)O)=CN3CCCSO)C1(C)C)N2CCCSO.
What is the InChIKey of 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid?
The InChIKey is JZAFGZUVWSLCOW-ISWPIUBBSA-N. The full InChI is InChI=1S/C35H46N4O6S3/c1-34(2)27-20-24(33(42)37(5)45-23-31(40)41)22-38(16-10-18-47-43)32(27)36-29(34)12-8-7-9-13-30-35(3,4)26-21-25(46-6)14-15-28(26)39(30)17-11-19-48-44/h7-9,12-15,20-22,32,43-44H,10-11,16-19,23H2,1-6H3,(H,40,41)/b9-7+,12-8+,30-13+.
What are the key properties of 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid?
2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid has a molecular weight of 714.98 g/mol, XLogP of 7.10, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-hydroxysulfanylpropyl)-2-[(1E,3E,5E)-5-[1-(3-hydroxysulfanylpropyl)-3,3-dimethyl-5-methylsulfanylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-7aH-pyrrolo[2,3-b]pyridine-5-carbonyl]-methylamino]oxyacetic acid is sourced from PubChem (CID 144616764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).