2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide

C31H32ClN5O3 — CID 91458064

About 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide

2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide (PubChem CID 91458064) has the molecular formula C31H32ClN5O3 and a molecular weight of 558.08 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide
• PubChem CID: 91458064
• Molecular Formula: C31H32ClN5O3
• Molecular Weight: 558.08 g/mol
• Exact Mass: 557.22
• IUPAC Name: 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide
• SMILES: CC=C1CC2(CC1=CCCNC(=O)CN1C(=O)C3(CCCC3)N=C1c1ccccc1Cl)C(=O)Nc1ncccc12
• InChI: InChI=1S/C31H32ClN5O3/c1-2-20-17-30(23-11-8-16-34-26(23)35-28(30)39)18-21(20)9-7-15-33-25(38)19-37-27(22-10-3-4-12-24(22)32)36-31(29(37)40)13-5-6-14-31/h2-4,8-12,16H,5-7,13-15,17-19H2,1H3,(H,33,38)(H,34,35,39)
• InChIKey: HGTMPGIXYFEPLJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 103.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.08
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide?

The IUPAC name of 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide (CID 91458064) is 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide.

What is the SMILES notation for 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide?

The canonical SMILES for 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide is CC=C1CC2(CC1=CCCNC(=O)CN1C(=O)C3(CCCC3)N=C1c1ccccc1Cl)C(=O)Nc1ncccc12.

What is the InChIKey of 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide?

The InChIKey is HGTMPGIXYFEPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O3/c1-2-20-17-30(23-11-8-16-34-26(23)35-28(30)39)18-21(20)9-7-15-33-25(38)19-37-27(22-10-3-4-12-24(22)32)36-31(29(37)40)13-5-6-14-31/h2-4,8-12,16H,5-7,13-15,17-19H2,1H3,(H,33,38)(H,34,35,39).

What are the key properties of 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide?

2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide has a molecular weight of 558.08 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-chlorophenyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]-N-[3-(2'-ethylidene-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-cyclopentane]-1'-ylidene)propyl]acetamide is sourced from PubChem (CID 91458064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).