(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one

C₂₈H₂₆N₆O₃ — CID 86268469

About (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one (PubChem CID 86268469) has the molecular formula C₂₈H₂₆N₆O₃ and a molecular weight of 494.56 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one
• PubChem CID: 86268469
• Molecular Formula: C₂₈H₂₆N₆O₃
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.21
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCOCC1
• InChI: InChI=1S/C28H26N6O3/c1-17-24(31-18(2)26(17)28(36)33-9-11-37-12-10-33)14-22-21-13-19(6-7-23(21)32-27(22)35)20-15-30-34(16-20)25-5-3-4-8-29-25/h3-8,13-16,31H,9-12H2,1-2H3,(H,32,35)/b22-14-
• InChIKey: ZTCVZCBMANFMHY-HMAPJEAMSA-N
• XLogP: 3.84
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	3.84
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 (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one (CID 86268469) is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCOCC1.

What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?

The InChIKey is ZTCVZCBMANFMHY-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-17-24(31-18(2)26(17)28(36)33-9-11-37-12-10-33)14-22-21-13-19(6-7-23(21)32-27(22)35)20-15-30-34(16-20)25-5-3-4-8-29-25/h3-8,13-16,31H,9-12H2,1-2H3,(H,32,35)/b22-14-.

What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one?

(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one has a molecular weight of 494.56 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(1-pyridin-2-ylpyrazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 86268469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86268469 — identifiers, structure, computed properties (public domain)

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