3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid

C32H36F2N2O8S2 — CID 102091319

IUPAC3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid
SMILESCC1(C)/C(=C\C2=C(O)C(=CC3N(CCCS(=O)(=O)O)c4ccc(F)cc4C3(C)C)C2=O)N(CCCS(=O)(=O)O)c2ccc(F)cc21
InChIInChI=1S/C32H36F2N2O8S2/c1-31(2)23-15-19(33)7-9-25(23)35(11-5-13-45(39,40)41)27(31)17-21-29(37)22(30(21)38)18-28-32(3,4)24-16-20(34)8-10-26(24)36(28)12-6-14-46(42,43)44/h7-10,15-18,27,37H,5-6,11-14H2,1-4H3,(H,39,40,41)(H,42,43,44)/b21-17?,28-18+
InChIKeySAXYEWLOJIUGSH-PXHVHYIQSA-N
MW678.78 g/mol
LogP4.99
Rot. Bonds10

About 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid

3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid (PubChem CID 102091319) has the molecular formula C32H36F2N2O8S2 and a molecular weight of 678.78 g/mol. Its IUPAC name is 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid
PubChem CID102091319
Molecular FormulaC32H36F2N2O8S2
Molecular Weight678.78 g/mol
Exact Mass678.19
IUPAC Name3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid
SMILESCC1(C)/C(=C\C2=C(O)C(=CC3N(CCCS(=O)(=O)O)c4ccc(F)cc4C3(C)C)C2=O)N(CCCS(=O)(=O)O)c2ccc(F)cc21
InChIInChI=1S/C32H36F2N2O8S2/c1-31(2)23-15-19(33)7-9-25(23)35(11-5-13-45(39,40)41)27(31)17-21-29(37)22(30(21)38)18-28-32(3,4)24-16-20(34)8-10-26(24)36(28)12-6-14-46(42,43)44/h7-10,15-18,27,37H,5-6,11-14H2,1-4H3,(H,39,40,41)(H,42,43,44)/b21-17?,28-18+
InChIKeySAXYEWLOJIUGSH-PXHVHYIQSA-N
XLogP4.99
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.78
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid (CID 102091319) is 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid is CC1(C)/C(=C\C2=C(O)C(=CC3N(CCCS(=O)(=O)O)c4ccc(F)cc4C3(C)C)C2=O)N(CCCS(=O)(=O)O)c2ccc(F)cc21.
What is the InChIKey of 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid?
The InChIKey is SAXYEWLOJIUGSH-PXHVHYIQSA-N. The full InChI is InChI=1S/C32H36F2N2O8S2/c1-31(2)23-15-19(33)7-9-25(23)35(11-5-13-45(39,40)41)27(31)17-21-29(37)22(30(21)38)18-28-32(3,4)24-16-20(34)8-10-26(24)36(28)12-6-14-46(42,43)44/h7-10,15-18,27,37H,5-6,11-14H2,1-4H3,(H,39,40,41)(H,42,43,44)/b21-17?,28-18+.
What are the key properties of 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid?
3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid has a molecular weight of 678.78 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-[[3-[(E)-[5-fluoro-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 102091319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).