[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate

C27H34N4O6 — CID 126705792

About [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate

[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate (PubChem CID 126705792) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate.

Molecular Properties

• Compound Name: [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate
• PubChem CID: 126705792
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)[C@H](C)OC(C)=O)cc32)c1C
• InChI: InChI=1S/C27H34N4O6/c1-7-31(8-2)12-11-28-26(34)24-15(3)23(29-16(24)4)14-21-20-13-19(9-10-22(20)30-25(21)33)37-27(35)17(5)36-18(6)32/h9-10,13-14,17,29H,7-8,11-12H2,1-6H3,(H,28,34)(H,30,33)/b21-14-/t17-/m0/s1
• InChIKey: INKBOTXQCWXWAR-XESZTULISA-N
• XLogP: 3.05
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate?

The IUPAC name of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate (CID 126705792) is [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate.

What is the SMILES notation for [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate?

The canonical SMILES for [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)[C@H](C)OC(C)=O)cc32)c1C.

What is the InChIKey of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate?

The InChIKey is INKBOTXQCWXWAR-XESZTULISA-N. The full InChI is InChI=1S/C27H34N4O6/c1-7-31(8-2)12-11-28-26(34)24-15(3)23(29-16(24)4)14-21-20-13-19(9-10-22(20)30-25(21)33)37-27(35)17(5)36-18(6)32/h9-10,13-14,17,29H,7-8,11-12H2,1-6H3,(H,28,34)(H,30,33)/b21-14-/t17-/m0/s1.

What are the key properties of [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate?

[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate has a molecular weight of 510.59 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate is sourced from PubChem (CID 126705792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).