5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride

C28H27Cl2N5O4 — CID 66636826

About 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride

5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride (PubChem CID 66636826) has the molecular formula C28H27Cl2N5O4 and a molecular weight of 568.46 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride
• PubChem CID: 66636826
• Molecular Formula: C28H27Cl2N5O4
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.14
• IUPAC Name: 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride
• SMILES: Cl.O=C1Nc2ccc(CN3N=C(c4ccc(Cl)cc4)COC3=O)cc2C1=Cc1cc(CN2CCOCC2)c[nH]1
• InChI: InChI=1S/C28H26ClN5O4.ClH/c29-21-4-2-20(3-5-21)26-17-38-28(36)34(32-26)16-18-1-6-25-23(12-18)24(27(35)31-25)13-22-11-19(14-30-22)15-33-7-9-37-10-8-33;/h1-6,11-14,30H,7-10,15-17H2,(H,31,35);1H
• InChIKey: ICJPTDHSDYDFFM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 99.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride?

The IUPAC name of 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride (CID 66636826) is 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride.

What is the SMILES notation for 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride?

The canonical SMILES for 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride is Cl.O=C1Nc2ccc(CN3N=C(c4ccc(Cl)cc4)COC3=O)cc2C1=Cc1cc(CN2CCOCC2)c[nH]1.

What is the InChIKey of 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride?

The InChIKey is ICJPTDHSDYDFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O4.ClH/c29-21-4-2-20(3-5-21)26-17-38-28(36)34(32-26)16-18-1-6-25-23(12-18)24(27(35)31-25)13-22-11-19(14-30-22)15-33-7-9-37-10-8-33;/h1-6,11-14,30H,7-10,15-17H2,(H,31,35);1H.

What are the key properties of 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride?

5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride has a molecular weight of 568.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[[3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-oxadiazin-2-one;hydrochloride is sourced from PubChem (CID 66636826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).