3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride

C26H25ClFN3O3 — CID 70681818

IUPAC3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
SMILESCl.O=C1Nc2ccc(F)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIInChI=1S/C26H24FN3O3.ClH/c27-19-6-8-23-21(15-19)22(26(32)29-23)16-20-7-9-24(33-20)17-4-3-5-18(14-17)25(31)28-10-13-30-11-1-2-12-30;/h3-9,14-16H,1-2,10-13H2,(H,28,31)(H,29,32);1H/b22-16+;
InChIKeyWYNNRFFVUFYBQG-YHLMHSEJSA-N
MW481.96 g/mol
LogP4.83
Rot. Bonds6

About 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride

3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride (PubChem CID 70681818) has the molecular formula C26H25ClFN3O3 and a molecular weight of 481.96 g/mol. Its IUPAC name is 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
PubChem CID70681818
Molecular FormulaC26H25ClFN3O3
Molecular Weight481.96 g/mol
Exact Mass481.16
IUPAC Name3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
SMILESCl.O=C1Nc2ccc(F)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIInChI=1S/C26H24FN3O3.ClH/c27-19-6-8-23-21(15-19)22(26(32)29-23)16-20-7-9-24(33-20)17-4-3-5-18(14-17)25(31)28-10-13-30-11-1-2-12-30;/h3-9,14-16H,1-2,10-13H2,(H,28,31)(H,29,32);1H/b22-16+;
InChIKeyWYNNRFFVUFYBQG-YHLMHSEJSA-N
XLogP4.83
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride?
The IUPAC name of 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride (CID 70681818) is 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride is Cl.O=C1Nc2ccc(F)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1.
What is the InChIKey of 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride?
The InChIKey is WYNNRFFVUFYBQG-YHLMHSEJSA-N. The full InChI is InChI=1S/C26H24FN3O3.ClH/c27-19-6-8-23-21(15-19)22(26(32)29-23)16-20-7-9-24(33-20)17-4-3-5-18(14-17)25(31)28-10-13-30-11-1-2-12-30;/h3-9,14-16H,1-2,10-13H2,(H,28,31)(H,29,32);1H/b22-16+;.
What are the key properties of 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride?
3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride has a molecular weight of 481.96 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 70681818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).