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

C31H32N2O10S2 — CID 74412292

IUPAC6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
SMILESCC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)O)cc4C3(C)CCCCCC(=O)O)=C2O)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C31H32N2O10S2/c1-30(2)21-13-17(44(38,39)40)8-10-23(21)32-25(30)15-19-28(36)20(29(19)37)16-26-31(3,12-6-4-5-7-27(34)35)22-14-18(45(41,42)43)9-11-24(22)33-26/h8-11,13-16,33,36H,4-7,12H2,1-3H3,(H,34,35)(H,38,39,40)(H,41,42,43)
InChIKeyQOQLGFUCHXZRFF-UHFFFAOYSA-N
MW656.74 g/mol
LogP5.17
Rot. Bonds10

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

6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid (PubChem CID 74412292) has the molecular formula C31H32N2O10S2 and a molecular weight of 656.74 g/mol. Its IUPAC name is 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
PubChem CID74412292
Molecular FormulaC31H32N2O10S2
Molecular Weight656.74 g/mol
Exact Mass656.15
IUPAC Name6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
SMILESCC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)O)cc4C3(C)CCCCCC(=O)O)=C2O)=Nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C31H32N2O10S2/c1-30(2)21-13-17(44(38,39)40)8-10-23(21)32-25(30)15-19-28(36)20(29(19)37)16-26-31(3,12-6-4-5-7-27(34)35)22-14-18(45(41,42)43)9-11-24(22)33-26/h8-11,13-16,33,36H,4-7,12H2,1-3H3,(H,34,35)(H,38,39,40)(H,41,42,43)
InChIKeyQOQLGFUCHXZRFF-UHFFFAOYSA-N
XLogP5.17
TPSA207.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid with MolForge

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Related Compounds

6-[(2E)-2-[(2E,4E)-5-[2-hydroxy-3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid
CID 89344596
6-[(2Z)-2-[[(3E)-3-[[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 13008127
6-(1-ethyl-2,3-dimethyl-5-sulfoindol-1-ium-3-yl)hexanoic acid
CID 87281775
3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 70797729
6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 122625960
2-[[3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)-1H-indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid
CID 59769822
6-[2-[(Z)-[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 25184124
6-[2-(2-aminoethenyl)-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123535919
6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methyl]-2-hydroxy-4-oxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 91403161
(3R)-3-butyl-2,3-dimethylindole-5-sulfonic acid
CID 58915156
(5Z)-2-[(E)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-5-[(3,3-dimethylindol-2-yl)methylidene]-3,4-dioxocyclopenten-1-olate
CID 137167238
(2E)-2-[[2,4-dioxo-3-[(3,3,6,7,7-pentamethylpyrrolo[2,3-f]indol-2-yl)methylidene]cyclobutyl]methylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
CID 25030938

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
The IUPAC name of 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid (CID 74412292) is 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid is CC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)O)cc4C3(C)CCCCCC(=O)O)=C2O)=Nc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
The InChIKey is QOQLGFUCHXZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O10S2/c1-30(2)21-13-17(44(38,39)40)8-10-23(21)32-25(30)15-19-28(36)20(29(19)37)16-26-31(3,12-6-4-5-7-27(34)35)22-14-18(45(41,42)43)9-11-24(22)33-26/h8-11,13-16,33,36H,4-7,12H2,1-3H3,(H,34,35)(H,38,39,40)(H,41,42,43).
What are the key properties of 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid?
6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid has a molecular weight of 656.74 g/mol, XLogP of 5.17, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[3-[(3,3-dimethyl-5-sulfoindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3-methyl-5-sulfo-1H-indol-3-yl]hexanoic acid is sourced from PubChem (CID 74412292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).