(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one

C23H19N3O — CID 140699759

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one (PubChem CID 140699759) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one
• PubChem CID: 140699759
• Molecular Formula: C23H19N3O
• Molecular Weight: 353.43 g/mol
• Exact Mass: 353.15
• IUPAC Name: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)c1C
• InChI: InChI=1S/C23H19N3O/c1-13-10-14(2)25-21(13)12-19-18-9-8-16(11-22(18)26-23(19)27)17-6-5-7-20(24-4)15(17)3/h5-12,25H,1-3H3,(H,26,27)/b19-12-
• InChIKey: DZGOIBRAWDNNFW-UNOMPAQXSA-N
• XLogP: 5.65
• TPSA: 49.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.43
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one (CID 140699759) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)cc2C)c1C.

What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one?

The InChIKey is DZGOIBRAWDNNFW-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H19N3O/c1-13-10-14(2)25-21(13)12-19-18-9-8-16(11-22(18)26-23(19)27)17-6-5-7-20(24-4)15(17)3/h5-12,25H,1-3H3,(H,26,27)/b19-12-.

What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one?

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one has a molecular weight of 353.43 g/mol, XLogP of 5.65, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-6-(3-isocyano-2-methylphenyl)-1H-indol-2-one is sourced from PubChem (CID 140699759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).