N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide

C26H33N5O3 — CID 68527678

About N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide

N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide (PubChem CID 68527678) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide
• PubChem CID: 68527678
• Molecular Formula: C26H33N5O3
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.26
• IUPAC Name: N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide
• SMILES: CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(NC(C)=O)cc43)c(C)c2C1=O
• InChI: InChI=1S/C26H33N5O3/c1-5-30(6-2)12-13-31-11-7-8-22-24(26(31)34)16(3)23(28-22)15-20-19-14-18(27-17(4)32)9-10-21(19)29-25(20)33/h9-10,14-15,28H,5-8,11-13H2,1-4H3,(H,27,32)(H,29,33)
• InChIKey: ZVYGJSIDCSPYCJ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 97.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?

The IUPAC name of N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide (CID 68527678) is N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide.

What is the SMILES notation for N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?

The canonical SMILES for N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide is CCN(CC)CCN1CCCc2[nH]c(C=C3C(=O)Nc4ccc(NC(C)=O)cc43)c(C)c2C1=O.

What is the InChIKey of N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?

The InChIKey is ZVYGJSIDCSPYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-5-30(6-2)12-13-31-11-7-8-22-24(26(31)34)16(3)23(28-22)15-20-19-14-18(27-17(4)32)9-10-21(19)29-25(20)33/h9-10,14-15,28H,5-8,11-13H2,1-4H3,(H,27,32)(H,29,33).

What are the key properties of N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide?

N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide has a molecular weight of 463.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-[2-(diethylamino)ethyl]-3-methyl-4-oxo-1,6,7,8-tetrahydropyrrolo[3,2-c]azepin-2-yl]methylidene]-2-oxo-1H-indol-5-yl]acetamide is sourced from PubChem (CID 68527678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).