(3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one

C28H27FN2O3 — CID 158833492

IUPAC(3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCCN1CCCC1CCC(=O)c1ccc(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)cc1
InChIInChI=1S/C28H27FN2O3/c1-2-31-15-3-4-21(31)10-13-26(32)18-5-7-19(8-6-18)27-14-11-22(34-27)17-24-23-16-20(29)9-12-25(23)30-28(24)33/h5-9,11-12,14,16-17,21H,2-4,10,13,15H2,1H3,(H,30,33)/b24-17+
InChIKeyZSQMENFUZHXKBV-JJIBRWJFSA-N
MW458.53 g/mol
LogP6.03
Rot. Bonds7

About (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one

(3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one (PubChem CID 158833492) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
PubChem CID158833492
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name(3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
SMILESCCN1CCCC1CCC(=O)c1ccc(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)cc1
InChIInChI=1S/C28H27FN2O3/c1-2-31-15-3-4-21(31)10-13-26(32)18-5-7-19(8-6-18)27-14-11-22(34-27)17-24-23-16-20(29)9-12-25(23)30-28(24)33/h5-9,11-12,14,16-17,21H,2-4,10,13,15H2,1H3,(H,30,33)/b24-17+
InChIKeyZSQMENFUZHXKBV-JJIBRWJFSA-N
XLogP6.03
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one (CID 158833492) is (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one is CCN1CCCC1CCC(=O)c1ccc(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)cc1.
What is the InChIKey of (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
The InChIKey is ZSQMENFUZHXKBV-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-2-31-15-3-4-21(31)10-13-26(32)18-5-7-19(8-6-18)27-14-11-22(34-27)17-24-23-16-20(29)9-12-25(23)30-28(24)33/h5-9,11-12,14,16-17,21H,2-4,10,13,15H2,1H3,(H,30,33)/b24-17+.
What are the key properties of (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one?
(3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one has a molecular weight of 458.53 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one is sourced from PubChem (CID 158833492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).