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

C26H24ClN3O3 — CID 59190198

IUPAC3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIInChI=1S/C26H24ClN3O3/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)/b22-16+
InChIKeyCHYPUQGSRVSROE-CJLVFECKSA-N
MW461.95 g/mol
LogP4.92
Rot. Bonds6

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

3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 59190198) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID59190198
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESO=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1
InChIInChI=1S/C26H24ClN3O3/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)/b22-16+
InChIKeyCHYPUQGSRVSROE-CJLVFECKSA-N
XLogP4.92
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.92
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-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 59190198) is 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)o1.
What is the InChIKey of 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is CHYPUQGSRVSROE-CJLVFECKSA-N. The full InChI is InChI=1S/C26H24ClN3O3/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)/b22-16+.
What are the key properties of 3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide?
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 461.95 g/mol, XLogP of 4.92, 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-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 59190198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).