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

C29H26N4O4 — CID 85472590

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

(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one (PubChem CID 85472590) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one
• PubChem CID: 85472590
• Molecular Formula: C29H26N4O4
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.20
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnc(-c5ccccc5)o4)cc32)c(C)c1C(=O)N1CCOCC1
• InChI: InChI=1S/C29H26N4O4/c1-17-24(31-18(2)26(17)29(35)33-10-12-36-13-11-33)15-22-21-14-20(8-9-23(21)32-27(22)34)25-16-30-28(37-25)19-6-4-3-5-7-19/h3-9,14-16,31H,10-13H2,1-2H3,(H,32,34)/b22-15-
• InChIKey: QDFYQXASCVBOBR-JCMHNJIXSA-N
• XLogP: 4.92
• TPSA: 100.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one (CID 85472590) is (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-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-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnc(-c5ccccc5)o4)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-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one?

The InChIKey is QDFYQXASCVBOBR-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-17-24(31-18(2)26(17)29(35)33-10-12-36-13-11-33)15-22-21-14-20(8-9-23(21)32-27(22)34)25-16-30-28(37-25)19-6-4-3-5-7-19/h3-9,14-16,31H,10-13H2,1-2H3,(H,32,34)/b22-15-.

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

(3Z)-3-[[3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one has a molecular weight of 494.55 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one is sourced from PubChem (CID 85472590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).