(2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C27H22ClN3O4 — CID 46296563

About (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

(2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 46296563) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• PubChem CID: 46296563
• Molecular Formula: C27H22ClN3O4
• Molecular Weight: 487.94 g/mol
• Exact Mass: 487.13
• IUPAC Name: (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)c3ccc4c(c3)NC(=O)/C(=C/c3ccc(Cl)cc3)O4)c2c1
• InChI: InChI=1S/C27H22ClN3O4/c1-34-20-7-8-22-21(14-20)18(15-30-22)10-11-29-26(32)17-4-9-24-23(13-17)31-27(33)25(35-24)12-16-2-5-19(28)6-3-16/h2-9,12-15,30H,10-11H2,1H3,(H,29,32)(H,31,33)/b25-12-
• InChIKey: LUDJARFGGLWIKO-ROTLSHHCSA-N
• XLogP: 5.17
• TPSA: 92.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.94
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 46296563) is (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

What is the SMILES notation for (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The canonical SMILES for (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is COc1ccc2[nH]cc(CCNC(=O)c3ccc4c(c3)NC(=O)/C(=C/c3ccc(Cl)cc3)O4)c2c1.

What is the InChIKey of (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

The InChIKey is LUDJARFGGLWIKO-ROTLSHHCSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c1-34-20-7-8-22-21(14-20)18(15-30-22)10-11-29-26(32)17-4-9-24-23(13-17)31-27(33)25(35-24)12-16-2-5-19(28)6-3-16/h2-9,12-15,30H,10-11H2,1H3,(H,29,32)(H,31,33)/b25-12-.

What are the key properties of (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?

(2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 487.94 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4-chlorophenyl)methylidene]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 46296563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).