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

C26H24ClN3O3 — CID 59190236

IUPAC2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
SMILESCN1CCC(NC(=O)c2cc(-c3ccc(/C=C4/C(=O)Nc5ccccc54)o3)ccc2Cl)CC1
InChIInChI=1S/C26H24ClN3O3/c1-30-12-10-17(11-13-30)28-26(32)21-14-16(6-8-22(21)27)24-9-7-18(33-24)15-20-19-4-2-3-5-23(19)29-25(20)31/h2-9,14-15,17H,10-13H2,1H3,(H,28,32)(H,29,31)/b20-15+
InChIKeyCQZHQJKQKRDQFL-HMMYKYKNSA-N
MW461.95 g/mol
LogP4.92
Rot. Bonds4

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

2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide (PubChem CID 59190236) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
PubChem CID59190236
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
SMILESCN1CCC(NC(=O)c2cc(-c3ccc(/C=C4/C(=O)Nc5ccccc54)o3)ccc2Cl)CC1
InChIInChI=1S/C26H24ClN3O3/c1-30-12-10-17(11-13-30)28-26(32)21-14-16(6-8-22(21)27)24-9-7-18(33-24)15-20-19-4-2-3-5-23(19)29-25(20)31/h2-9,14-15,17H,10-13H2,1H3,(H,28,32)(H,29,31)/b20-15+
InChIKeyCQZHQJKQKRDQFL-HMMYKYKNSA-N
XLogP4.92
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide (CID 59190236) is 2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide is CN1CCC(NC(=O)c2cc(-c3ccc(/C=C4/C(=O)Nc5ccccc54)o3)ccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
The InChIKey is CQZHQJKQKRDQFL-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-30-12-10-17(11-13-30)28-26(32)21-14-16(6-8-22(21)27)24-9-7-18(33-24)15-20-19-4-2-3-5-23(19)29-25(20)31/h2-9,14-15,17H,10-13H2,1H3,(H,28,32)(H,29,31)/b20-15+.
What are the key properties of 2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide?
2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide has a molecular weight of 461.95 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylpiperidin-4-yl)-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide is sourced from PubChem (CID 59190236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).