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

C30H35ClN4O3 — CID 66961095

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

(2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide (PubChem CID 66961095) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is (2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide.

Molecular Properties

• Compound Name: (2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide
• PubChem CID: 66961095
• Molecular Formula: C30H35ClN4O3
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.24
• IUPAC Name: (2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide
• SMILES: COc1cc(/C=C(\CCCCl)C(=O)NC2Cc3ccc(N4CCOCC4)cc3C2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C30H35ClN4O3/c1-21-19-35(20-32-21)28-8-5-22(15-29(28)37-2)14-24(4-3-9-31)30(36)33-26-16-23-6-7-27(18-25(23)17-26)34-10-12-38-13-11-34/h5-8,14-15,18-20,26H,3-4,9-13,16-17H2,1-2H3,(H,33,36)/b24-14+
• InChIKey: LGGSNSCPPAYKHI-ZVHZXABRSA-N
• XLogP: 4.71
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide?

The IUPAC name of (2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide (CID 66961095) is (2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide.

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

The canonical SMILES for (2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide is COc1cc(/C=C(\CCCCl)C(=O)NC2Cc3ccc(N4CCOCC4)cc3C2)ccc1-n1cnc(C)c1.

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

The InChIKey is LGGSNSCPPAYKHI-ZVHZXABRSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-21-19-35(20-32-21)28-8-5-22(15-29(28)37-2)14-24(4-3-9-31)30(36)33-26-16-23-6-7-27(18-25(23)17-26)34-10-12-38-13-11-34/h5-8,14-15,18-20,26H,3-4,9-13,16-17H2,1-2H3,(H,33,36)/b24-14+.

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

(2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide has a molecular weight of 535.09 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide is sourced from PubChem (CID 66961095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).