(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide

C26H26N4O4 — CID 168832236

About (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide

(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide (PubChem CID 168832236) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide
• PubChem CID: 168832236
• Molecular Formula: C26H26N4O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.20
• IUPAC Name: (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](c4ccccc4)C(C)C)cc32)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C26H26N4O4/c1-14(2)23(17-8-6-5-7-9-17)29-25(31)18-10-11-21-19(12-18)20(26(32)28-21)13-22-15(3)24(30(33)34)16(4)27-22/h5-14,23,27H,1-4H3,(H,28,32)(H,29,31)/b20-13-/t23-/m1/s1
• InChIKey: SMPWJQUOCAIOQE-JPFXZVHCSA-N
• XLogP: 5.16
• TPSA: 117.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide (CID 168832236) is (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide.

What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide?

The canonical SMILES for (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@@H](c4ccccc4)C(C)C)cc32)c(C)c1[N+](=O)[O-].

What is the InChIKey of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide?

The InChIKey is SMPWJQUOCAIOQE-JPFXZVHCSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-14(2)23(17-8-6-5-7-9-17)29-25(31)18-10-11-21-19(12-18)20(26(32)28-21)13-22-15(3)24(30(33)34)16(4)27-22/h5-14,23,27H,1-4H3,(H,28,32)(H,29,31)/b20-13-/t23-/m1/s1.

What are the key properties of (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide?

(3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(3,5-dimethyl-4-nitro-1H-pyrrol-2-yl)methylidene]-N-[(1R)-2-methyl-1-phenylpropyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 168832236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).