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

C30H29N5O3 — CID 85472589

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

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one (PubChem CID 85472589) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one
• PubChem CID: 85472589
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-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)N1CCN(C)CC1
• InChI: InChI=1S/C30H29N5O3/c1-18-25(32-19(2)27(18)30(37)35-13-11-34(3)12-14-35)16-23-22-15-21(9-10-24(22)33-28(23)36)26-17-31-29(38-26)20-7-5-4-6-8-20/h4-10,15-17,32H,11-14H2,1-3H3,(H,33,36)/b23-16-
• InChIKey: TXPAETLBONTRSC-KQWNVCNZSA-N
• XLogP: 4.83
• TPSA: 94.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.83
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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one (CID 85472589) is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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-(4-methylpiperazine-1-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)N1CCN(C)CC1.

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

The InChIKey is TXPAETLBONTRSC-KQWNVCNZSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-18-25(32-19(2)27(18)30(37)35-13-11-34(3)12-14-35)16-23-22-15-21(9-10-24(22)33-28(23)36)26-17-31-29(38-26)20-7-5-4-6-8-20/h4-10,15-17,32H,11-14H2,1-3H3,(H,33,36)/b23-16-.

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

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one has a molecular weight of 507.59 g/mol, XLogP of 4.83, 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-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-phenyl-1,3-oxazol-5-yl)-1H-indol-2-one is sourced from PubChem (CID 85472589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).