4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide

C27H25ClFN3O3 — CID 59190154

IUPAC4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Cl)c(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)c1
InChIInChI=1S/C27H25ClFN3O3/c1-2-32-11-3-4-18(32)15-30-26(33)16-5-8-23(28)22(12-16)25-10-7-19(35-25)14-21-20-13-17(29)6-9-24(20)31-27(21)34/h5-10,12-14,18H,2-4,11,15H2,1H3,(H,30,33)(H,31,34)/b21-14+
InChIKeyFXLJVPFNSBQKPX-KGENOOAVSA-N
MW493.97 g/mol
LogP5.45
Rot. Bonds6

About 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide

4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide (PubChem CID 59190154) has the molecular formula C27H25ClFN3O3 and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
PubChem CID59190154
Molecular FormulaC27H25ClFN3O3
Molecular Weight493.97 g/mol
Exact Mass493.16
IUPAC Name4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Cl)c(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)c1
InChIInChI=1S/C27H25ClFN3O3/c1-2-32-11-3-4-18(32)15-30-26(33)16-5-8-23(28)22(12-16)25-10-7-19(35-25)14-21-20-13-17(29)6-9-24(20)31-27(21)34/h5-10,12-14,18H,2-4,11,15H2,1H3,(H,30,33)(H,31,34)/b21-14+
InChIKeyFXLJVPFNSBQKPX-KGENOOAVSA-N
XLogP5.45
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.45
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 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide (CID 59190154) is 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide is CCN1CCCC1CNC(=O)c1ccc(Cl)c(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)c1.
What is the InChIKey of 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
The InChIKey is FXLJVPFNSBQKPX-KGENOOAVSA-N. The full InChI is InChI=1S/C27H25ClFN3O3/c1-2-32-11-3-4-18(32)15-30-26(33)16-5-8-23(28)22(12-16)25-10-7-19(35-25)14-21-20-13-17(29)6-9-24(20)31-27(21)34/h5-10,12-14,18H,2-4,11,15H2,1H3,(H,30,33)(H,31,34)/b21-14+.
What are the key properties of 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide has a molecular weight of 493.97 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide is sourced from PubChem (CID 59190154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).