(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one

C26H21N3O — CID 118696360

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one (PubChem CID 118696360) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one
• PubChem CID: 118696360
• Molecular Formula: C26H21N3O
• Molecular Weight: 391.47 g/mol
• Exact Mass: 391.17
• IUPAC Name: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one
• SMILES: Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)cn4)cc32)[nH]1
• InChI: InChI=1S/C26H21N3O/c1-16-12-17(2)28-25(16)14-22-21-13-19(8-11-24(21)29-26(22)30)23-10-9-20(15-27-23)18-6-4-3-5-7-18/h3-15,28H,1-2H3,(H,29,30)/b22-14-
• InChIKey: SEFHHWQWLUQVHD-HMAPJEAMSA-N
• XLogP: 5.85
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.47
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one (CID 118696360) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one.

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

The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one is Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4ccc(-c5ccccc5)cn4)cc32)[nH]1.

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

The InChIKey is SEFHHWQWLUQVHD-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H21N3O/c1-16-12-17(2)28-25(16)14-22-21-13-19(8-11-24(21)29-26(22)30)23-10-9-20(15-27-23)18-6-4-3-5-7-18/h3-15,28H,1-2H3,(H,29,30)/b22-14-.

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

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one has a molecular weight of 391.47 g/mol, XLogP of 5.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(5-phenyl-2-pyridinyl)-1H-indol-2-one is sourced from PubChem (CID 118696360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).