6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid

C31H32N2O10S2 — CID 59538945

IUPAC6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3\Nc4ccc(SOOO)cc4C3(C)CCCCCC(=O)O)=C2O)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C31H32N2O10S2/c1-30(2)21-14-18(45(39,40)41)9-11-23(21)32-25(30)15-19-28(36)20(29(19)37)16-26-31(3,12-6-4-5-7-27(34)35)22-13-17(44-43-42-38)8-10-24(22)33-26/h8-11,13-16,33,36,38H,4-7,12H2,1-3H3,(H,34,35)(H,39,40,41)/b19-15-,26-16-
InChIKeyPXWJCXZVJQPIIL-VTAGYPPRSA-N
MW656.74 g/mol
LogP6.35
Rot. Bonds12

About 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid

6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid (PubChem CID 59538945) has the molecular formula C31H32N2O10S2 and a molecular weight of 656.74 g/mol. Its IUPAC name is 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid
PubChem CID59538945
Molecular FormulaC31H32N2O10S2
Molecular Weight656.74 g/mol
Exact Mass656.15
IUPAC Name6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3\Nc4ccc(SOOO)cc4C3(C)CCCCCC(=O)O)=C2O)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C31H32N2O10S2/c1-30(2)21-14-18(45(39,40)41)9-11-23(21)32-25(30)15-19-28(36)20(29(19)37)16-26-31(3,12-6-4-5-7-27(34)35)22-13-17(44-43-42-38)8-10-24(22)33-26/h8-11,13-16,33,36,38H,4-7,12H2,1-3H3,(H,34,35)(H,39,40,41)/b19-15-,26-16-
InChIKeyPXWJCXZVJQPIIL-VTAGYPPRSA-N
XLogP6.35
TPSA192.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 56.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid?
The IUPAC name of 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid (CID 59538945) is 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid is CC1(C)C(/C=C2\C(=O)C(/C=C3\Nc4ccc(SOOO)cc4C3(C)CCCCCC(=O)O)=C2O)=Nc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid?
The InChIKey is PXWJCXZVJQPIIL-VTAGYPPRSA-N. The full InChI is InChI=1S/C31H32N2O10S2/c1-30(2)21-14-18(45(39,40)41)9-11-23(21)32-25(30)15-19-28(36)20(29(19)37)16-26-31(3,12-6-4-5-7-27(34)35)22-13-17(44-43-42-38)8-10-24(22)33-26/h8-11,13-16,33,36,38H,4-7,12H2,1-3H3,(H,34,35)(H,39,40,41)/b19-15-,26-16-.
What are the key properties of 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid?
6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid has a molecular weight of 656.74 g/mol, XLogP of 6.35, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2Z)-2-[[(3Z)-3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-(trioxidanylsulfanyl)-1H-indol-3-yl]hexanoic acid is sourced from PubChem (CID 59538945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).