methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate

C27H25FN2O5 — CID 24966284

IUPACmethyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)/C(=C1/C=C(c3ccc(C(=O)N4CCCC4)cc3)C(C)(C)O1)C(=O)N2
InChIInChI=1S/C27H25FN2O5/c1-27(2)19(15-6-8-16(9-7-15)25(32)30-10-4-5-11-30)14-22(35-27)23-18-12-20(28)17(26(33)34-3)13-21(18)29-24(23)31/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,29,31)/b23-22+
InChIKeyCGDIZJDFHKJURW-GHVJWSGMSA-N
MW476.50 g/mol
LogP4.40
Rot. Bonds3

About methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate

methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate (PubChem CID 24966284) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
PubChem CID24966284
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Namemethyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2c(cc1F)/C(=C1/C=C(c3ccc(C(=O)N4CCCC4)cc3)C(C)(C)O1)C(=O)N2
InChIInChI=1S/C27H25FN2O5/c1-27(2)19(15-6-8-16(9-7-15)25(32)30-10-4-5-11-30)14-22(35-27)23-18-12-20(28)17(26(33)34-3)13-21(18)29-24(23)31/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,29,31)/b23-22+
InChIKeyCGDIZJDFHKJURW-GHVJWSGMSA-N
XLogP4.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate?
The IUPAC name of methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate (CID 24966284) is methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate.
What is the SMILES notation for methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate?
The canonical SMILES for methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate is COC(=O)c1cc2c(cc1F)/C(=C1/C=C(c3ccc(C(=O)N4CCCC4)cc3)C(C)(C)O1)C(=O)N2.
What is the InChIKey of methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate?
The InChIKey is CGDIZJDFHKJURW-GHVJWSGMSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-27(2)19(15-6-8-16(9-7-15)25(32)30-10-4-5-11-30)14-22(35-27)23-18-12-20(28)17(26(33)34-3)13-21(18)29-24(23)31/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,29,31)/b23-22+.
What are the key properties of methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate?
methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[5,5-dimethyl-4-[4-(pyrrolidine-1-carbonyl)phenyl]furan-2-ylidene]-5-fluoro-2-oxo-1H-indole-6-carboxylate is sourced from PubChem (CID 24966284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).