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

C30H38N4O8 — CID 134215468

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

[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate (PubChem CID 134215468) has the molecular formula C30H38N4O8 and a molecular weight of 582.65 g/mol. Its IUPAC name is [(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
• PubChem CID: 134215468
• Molecular Formula: C30H38N4O8
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.27
• IUPAC Name: [(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)[C@H](C)OC(=O)[C@H](C)OC(C)=O)cc32)c1C
• InChI: InChI=1S/C30H38N4O8/c1-8-34(9-2)13-12-31-28(37)26-16(3)25(32-17(26)4)15-23-22-14-21(10-11-24(22)33-27(23)36)42-30(39)19(6)41-29(38)18(5)40-20(7)35/h10-11,14-15,18-19,32H,8-9,12-13H2,1-7H3,(H,31,37)(H,33,36)/b23-15-/t18-,19-/m0/s1
• InChIKey: YSOPISZJOBEABT-BWYCHMBGSA-N
• XLogP: 2.98
• TPSA: 156.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate (CID 134215468) is [(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate.

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

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

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

The InChIKey is YSOPISZJOBEABT-BWYCHMBGSA-N. The full InChI is InChI=1S/C30H38N4O8/c1-8-34(9-2)13-12-31-28(37)26-16(3)25(32-17(26)4)15-23-22-14-21(10-11-24(22)33-27(23)36)42-30(39)19(6)41-29(38)18(5)40-20(7)35/h10-11,14-15,18-19,32H,8-9,12-13H2,1-7H3,(H,31,37)(H,33,36)/b23-15-/t18-,19-/m0/s1.

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

[(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate has a molecular weight of 582.65 g/mol, XLogP of 2.98, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] (2S)-2-acetyloxypropanoate is sourced from PubChem (CID 134215468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).