methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate

C28H27N3O5 — CID 59190203

IUPACmethyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C\c1ccc(-c3cccc(C(=O)NCCN4CCCC4)c3)o1)C(=O)N2
InChIInChI=1S/C28H27N3O5/c1-35-28(34)20-7-9-24-22(16-20)23(27(33)30-24)17-21-8-10-25(36-21)18-5-4-6-19(15-18)26(32)29-11-14-31-12-2-3-13-31/h4-10,15-17H,2-3,11-14H2,1H3,(H,29,32)(H,30,33)/b23-17+
InChIKeyWDASIPXQUKKUGH-HAVVHWLPSA-N
MW485.54 g/mol
LogP4.05
Rot. Bonds7

About methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate

methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate (PubChem CID 59190203) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
PubChem CID59190203
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Namemethyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)/C(=C\c1ccc(-c3cccc(C(=O)NCCN4CCCC4)c3)o1)C(=O)N2
InChIInChI=1S/C28H27N3O5/c1-35-28(34)20-7-9-24-22(16-20)23(27(33)30-24)17-21-8-10-25(36-21)18-5-4-6-19(15-18)26(32)29-11-14-31-12-2-3-13-31/h4-10,15-17H,2-3,11-14H2,1H3,(H,29,32)(H,30,33)/b23-17+
InChIKeyWDASIPXQUKKUGH-HAVVHWLPSA-N
XLogP4.05
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 72538950
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 72539080
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 59190107
2-chloro-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 59190177
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 70927308
N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide
CID 59190311
3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 72538998
N-cyclopropyl-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190242
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-N-(2-piperidin-1-ylethyl)benzamide
CID 68655540
3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide
CID 59190145
methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 6532942
methyl 4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 4963846

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate?
The IUPAC name of methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate (CID 59190203) is methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate?
The canonical SMILES for methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate is COC(=O)c1ccc2c(c1)/C(=C\c1ccc(-c3cccc(C(=O)NCCN4CCCC4)c3)o1)C(=O)N2.
What is the InChIKey of methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate?
The InChIKey is WDASIPXQUKKUGH-HAVVHWLPSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-35-28(34)20-7-9-24-22(16-20)23(27(33)30-24)17-21-8-10-25(36-21)18-5-4-6-19(15-18)26(32)29-11-14-31-12-2-3-13-31/h4-10,15-17H,2-3,11-14H2,1H3,(H,29,32)(H,30,33)/b23-17+.
What are the key properties of methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate?
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate is sourced from PubChem (CID 59190203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).