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

C26H26N2O8S2 — CID 59769822

IUPAC2-[[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
SMILESCC1(C)C(=CC2=C(O)C(=CC3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)C2=O)Nc2ccc(SOOO)cc21
InChIInChI=1S/C26H26N2O8S2/c1-25(2)17-9-13(37-36-35-31)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(32,33)34)6-8-20(18)28-22/h5-12,22,27-29,31H,1-4H3,(H,32,33,34)
InChIKeyPPBDCGSIBBMTIR-UHFFFAOYSA-N
MW558.63 g/mol
LogP5.04
Rot. Bonds6

About 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

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 (PubChem CID 59769822) has the molecular formula C26H26N2O8S2 and a molecular weight of 558.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID59769822
Molecular FormulaC26H26N2O8S2
Molecular Weight558.63 g/mol
Exact Mass558.11
IUPAC Name2-[[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
SMILESCC1(C)C(=CC2=C(O)C(=CC3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)C2=O)Nc2ccc(SOOO)cc21
InChIInChI=1S/C26H26N2O8S2/c1-25(2)17-9-13(37-36-35-31)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(32,33)34)6-8-20(18)28-22/h5-12,22,27-29,31H,1-4H3,(H,32,33,34)
InChIKeyPPBDCGSIBBMTIR-UHFFFAOYSA-N
XLogP5.04
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(=CC2=C(O)C(=CC3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)C2=O)Nc2ccc(SOOO)cc21.
What is the InChIKey of 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?
The InChIKey is PPBDCGSIBBMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O8S2/c1-25(2)17-9-13(37-36-35-31)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(32,33)34)6-8-20(18)28-22/h5-12,22,27-29,31H,1-4H3,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 558.63 g/mol, XLogP of 5.04, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59769822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).