(4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate

C26H25N2O8S2- — CID 59538861

IUPAC(4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(C[C@@H]3Nc4ccc(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/h5-11,22,28-29,31H,12H2,1-4H3,(H,32,33,34)/p-1/b15-11-/t22-/m0/s1
InChIKeyDVMCHUIFKYQHQS-SISXUJTISA-M
MW557.63 g/mol
LogP4.01
Rot. Bonds7

About (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate

(4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 59538861) has the molecular formula C26H25N2O8S2- and a molecular weight of 557.63 g/mol. Its IUPAC name is (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate
PubChem CID59538861
Molecular FormulaC26H25N2O8S2-
Molecular Weight557.63 g/mol
Exact Mass557.11
IUPAC Name(4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(C[C@@H]3Nc4ccc(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/h5-11,22,28-29,31H,12H2,1-4H3,(H,32,33,34)/p-1/b15-11-/t22-/m0/s1
InChIKeyDVMCHUIFKYQHQS-SISXUJTISA-M
XLogP4.01
TPSA157.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 54.01
H-Bond Donors ≤ 53
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'}

Analyze (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate (CID 59538861) is (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate is CC1(C)C(/C=C2\C(=O)C(C[C@@H]3Nc4ccc(S(=O)(=O)O)cc4C3(C)C)=C2[O-])=Nc2ccc(SOOO)cc21.
What is the InChIKey of (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate?
The InChIKey is DVMCHUIFKYQHQS-SISXUJTISA-M. 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)/p-1/b15-11-/t22-/m0/s1.
What are the key properties of (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate?
(4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 557.63 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-[[(2S)-3,3-dimethyl-5-sulfo-1,2-dihydroindol-2-yl]methyl]-4-[[3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59538861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).