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

C34H44N4O5S4 — CID 129058927

IUPAC2-[(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
SMILESCN(SCC=O)C(=O)C1=CN(CCCSO)C2N=C(/C=C/C=C/C=C3/N(CCCSO)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1
InChIInChI=1S/C34H44N4O5S4/c1-33(2)27-21-24(32(40)36(5)44-20-17-39)23-37(15-9-18-45-41)31(27)35-29(33)11-7-6-8-12-30-34(3,4)26-22-25(47-43)13-14-28(26)38(30)16-10-19-46-42/h6-8,11-14,17,21-23,31,41-43H,9-10,15-16,18-20H2,1-5H3/b8-6+,11-7+,30-12+
InChIKeyUZQAJSVJQJBLBO-RXQRFGGHSA-N
MW717.02 g/mol
LogP7.78
Rot. Bonds16

About 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

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 (PubChem CID 129058927) has the molecular formula C34H44N4O5S4 and a molecular weight of 717.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID129058927
Molecular FormulaC34H44N4O5S4
Molecular Weight717.02 g/mol
Exact Mass716.22
IUPAC Name2-[(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
SMILESCN(SCC=O)C(=O)C1=CN(CCCSO)C2N=C(/C=C/C=C/C=C3/N(CCCSO)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1
InChIInChI=1S/C34H44N4O5S4/c1-33(2)27-21-24(32(40)36(5)44-20-17-39)23-37(15-9-18-45-41)31(27)35-29(33)11-7-6-8-12-30-34(3,4)26-22-25(47-43)13-14-28(26)38(30)16-10-19-46-42/h6-8,11-14,17,21-23,31,41-43H,9-10,15-16,18-20H2,1-5H3/b8-6+,11-7+,30-12+
InChIKeyUZQAJSVJQJBLBO-RXQRFGGHSA-N
XLogP7.78
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.02
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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-[[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
(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
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
(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
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
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
(2E)-1-(3-acetylsulfanylpropyl)-2-[(2E,4E)-5-[1-(3-acetylsulfanylpropyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 10147246
potassium 6-[3,3-dimethyl-2-(4-phenyliminobut-2-enylidene)-5-(trioxidanylsulfanyl)indol-1-yl]hexanoate
CID 161356647

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(SCC=O)C(=O)C1=CN(CCCSO)C2N=C(/C=C/C=C/C=C3/N(CCCSO)c4ccc(SO)cc4C3(C)C)C(C)(C)C2=C1.
What is the InChIKey of 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?
The InChIKey is UZQAJSVJQJBLBO-RXQRFGGHSA-N. The full InChI is InChI=1S/C34H44N4O5S4/c1-33(2)27-21-24(32(40)36(5)44-20-17-39)23-37(15-9-18-45-41)31(27)35-29(33)11-7-6-8-12-30-34(3,4)26-22-25(47-43)13-14-28(26)38(30)16-10-19-46-42/h6-8,11-14,17,21-23,31,41-43H,9-10,15-16,18-20H2,1-5H3/b8-6+,11-7+,30-12+.
What are the key properties of 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?
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 has a molecular weight of 717.02 g/mol, XLogP of 7.78, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129058927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).