(2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid

C26H26N2O8S2 — CID 89016831

IUPAC(2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid
SMILESCC1(C)C(/C=C2\C(=O)C(C[C@@H]3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=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/h5-11,22,28-29,31H,12H2,1-4H3,(H,32,33,34)/b15-11-/t22-/m0/s1
InChIKeyDVMCHUIFKYQHQS-SISXUJTISA-N
MW558.63 g/mol
LogP5.21
Rot. Bonds7

About (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid

(2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid (PubChem CID 89016831) has the molecular formula C26H26N2O8S2 and a molecular weight of 558.63 g/mol. Its IUPAC name is (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid
PubChem CID89016831
Molecular FormulaC26H26N2O8S2
Molecular Weight558.63 g/mol
Exact Mass558.11
IUPAC Name(2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid
SMILESCC1(C)C(/C=C2\C(=O)C(C[C@@H]3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=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/h5-11,22,28-29,31H,12H2,1-4H3,(H,32,33,34)/b15-11-/t22-/m0/s1
InChIKeyDVMCHUIFKYQHQS-SISXUJTISA-N
XLogP5.21
TPSA154.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 55.21
H-Bond Donors ≤ 54
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 (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid?
The IUPAC name of (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid (CID 89016831) is (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid.
What is the SMILES notation for (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid?
The canonical SMILES for (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid is CC1(C)C(/C=C2\C(=O)C(C[C@@H]3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)=C2O)=Nc2ccc(SOOO)cc21.
What is the InChIKey of (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid?
The InChIKey is DVMCHUIFKYQHQS-SISXUJTISA-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/h5-11,22,28-29,31H,12H2,1-4H3,(H,32,33,34)/b15-11-/t22-/m0/s1.
What are the key properties of (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid?
(2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid has a molecular weight of 558.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3Z)-3-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3,3-dimethyl-1,2-dihydroindole-5-sulfonic acid is sourced from PubChem (CID 89016831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).