3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C33H37N5O4 — CID 72637563

About 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 72637563) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• PubChem CID: 72637563
• Molecular Formula: C33H37N5O4
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.28
• IUPAC Name: 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• SMILES: Cc1c(C(=O)N2CCOCC2)c[nH]c1C=C1C(=O)Nc2cccc(-c3cccc(C(=O)NCCCN4CCCC4)c3)c21
• InChI: InChI=1S/C33H37N5O4/c1-22-27(33(41)38-15-17-42-18-16-38)21-35-29(22)20-26-30-25(9-5-10-28(30)36-32(26)40)23-7-4-8-24(19-23)31(39)34-11-6-14-37-12-2-3-13-37/h4-5,7-10,19-21,35H,2-3,6,11-18H2,1H3,(H,34,39)(H,36,40)
• InChIKey: KHMDRTIDLZLQMZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 106.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The IUPAC name of 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 72637563) is 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

What is the SMILES notation for 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The canonical SMILES for 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is Cc1c(C(=O)N2CCOCC2)c[nH]c1C=C1C(=O)Nc2cccc(-c3cccc(C(=O)NCCCN4CCCC4)c3)c21.

What is the InChIKey of 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The InChIKey is KHMDRTIDLZLQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-22-27(33(41)38-15-17-42-18-16-38)21-35-29(22)20-26-30-25(9-5-10-28(30)36-32(26)40)23-7-4-8-24(19-23)31(39)34-11-6-14-37-12-2-3-13-37/h4-5,7-10,19-21,35H,2-3,6,11-18H2,1H3,(H,34,39)(H,36,40).

What are the key properties of 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 567.69 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 72637563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).