(2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide

C26H27ClFN3O2 — CID 66961735

About (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide

(2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide (PubChem CID 66961735) has the molecular formula C26H27ClFN3O2 and a molecular weight of 467.97 g/mol. Its IUPAC name is (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide.

Molecular Properties

• Compound Name: (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
• PubChem CID: 66961735
• Molecular Formula: C26H27ClFN3O2
• Molecular Weight: 467.97 g/mol
• Exact Mass: 467.18
• IUPAC Name: (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide
• SMILES: COc1cc(/C=C(\CCCCl)C(=O)NC2Cc3ccc(F)cc3C2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H27ClFN3O2/c1-17-15-31(16-29-17)24-8-5-18(11-25(24)33-2)10-20(4-3-9-27)26(32)30-23-13-19-6-7-22(28)12-21(19)14-23/h5-8,10-12,15-16,23H,3-4,9,13-14H2,1-2H3,(H,30,32)/b20-10+
• InChIKey: OQRVRTSGFQNELV-KEBDBYFISA-N
• XLogP: 5.01
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.97
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?

The IUPAC name of (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide (CID 66961735) is (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide.

What is the SMILES notation for (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?

The canonical SMILES for (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide is COc1cc(/C=C(\CCCCl)C(=O)NC2Cc3ccc(F)cc3C2)ccc1-n1cnc(C)c1.

What is the InChIKey of (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?

The InChIKey is OQRVRTSGFQNELV-KEBDBYFISA-N. The full InChI is InChI=1S/C26H27ClFN3O2/c1-17-15-31(16-29-17)24-8-5-18(11-25(24)33-2)10-20(4-3-9-27)26(32)30-23-13-19-6-7-22(28)12-21(19)14-23/h5-8,10-12,15-16,23H,3-4,9,13-14H2,1-2H3,(H,30,32)/b20-10+.

What are the key properties of (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide?

(2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide has a molecular weight of 467.97 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-chloro-N-(5-fluoro-2,3-dihydro-1H-inden-2-yl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanamide is sourced from PubChem (CID 66961735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).