1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione

C23H27ClN4O7S — CID 11965043

About 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione

1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione (PubChem CID 11965043) has the molecular formula C23H27ClN4O7S and a molecular weight of 539.01 g/mol. Its IUPAC name is 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione
• PubChem CID: 11965043
• Molecular Formula: C23H27ClN4O7S
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.13
• IUPAC Name: 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione
• SMILES: COCC12CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)N1CC1(CCN(C(=O)C(C)=O)CC1)O2
• InChI: InChI=1S/C23H27ClN4O7S/c1-15(29)21(31)26-7-5-22(6-8-26)12-28-20(30)11-27(13-23(28,35-22)14-34-2)36(32,33)19-10-16-9-17(24)3-4-18(16)25-19/h3-4,9-10,25H,5-8,11-14H2,1-2H3
• InChIKey: HTCPOSBIAGZXSQ-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 129.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione?

The IUPAC name of 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione (CID 11965043) is 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione.

What is the SMILES notation for 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione?

The canonical SMILES for 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione is COCC12CN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)CC(=O)N1CC1(CCN(C(=O)C(C)=O)CC1)O2.

What is the InChIKey of 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione?

The InChIKey is HTCPOSBIAGZXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O7S/c1-15(29)21(31)26-7-5-22(6-8-26)12-28-20(30)11-27(13-23(28,35-22)14-34-2)36(32,33)19-10-16-9-17(24)3-4-18(16)25-19/h3-4,9-10,25H,5-8,11-14H2,1-2H3.

What are the key properties of 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione?

1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione has a molecular weight of 539.01 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[(5-chloro-1H-indol-2-yl)sulfonyl]-8a-(methoxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-yl]propane-1,2-dione is sourced from PubChem (CID 11965043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).