(2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C54H70N8O14 — CID 158657064

About (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

(2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 158657064) has the molecular formula C54H70N8O14 and a molecular weight of 1055.20 g/mol. Its IUPAC name is (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 158657064
• Molecular Formula: C54H70N8O14
• Molecular Weight: 1055.20 g/mol
• Exact Mass: 1054.50
• IUPAC Name: (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: CC(=O)O[C@@H](C)C(=O)OO.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(O)cc32)c1C.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.C22H28N4O3.C5H8O5/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;1-5-26(6-2)10-9-23-22(29)20-13(3)19(24-14(20)4)12-17-16-11-15(27)7-8-18(16)25-21(17)28;1-3(5(7)10-8)9-4(2)6/h9-10,13-14,17,29H,7-8,11-12H2,1-6H3,(H,28,34)(H,30,33);7-8,11-12,24,27H,5-6,9-10H2,1-4H3,(H,23,29)(H,25,28);3,8H,1-2H3/b21-14-;17-12-;/t17-;;3-/m0.0/s1
• InChIKey: ICGSZAJDFVRESS-HTCKYCNOSA-N
• XLogP: 5.91
• TPSA: 300.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1055.20
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 158657064) is (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CC(=O)O[C@@H](C)C(=O)OO.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(O)cc32)c1C.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 (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is ICGSZAJDFVRESS-HTCKYCNOSA-N. The full InChI is InChI=1S/C27H34N4O6.C22H28N4O3.C5H8O5/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;1-5-26(6-2)10-9-23-22(29)20-13(3)19(24-14(20)4)12-17-16-11-15(27)7-8-18(16)25-21(17)28;1-3(5(7)10-8)9-4(2)6/h9-10,13-14,17,29H,7-8,11-12H2,1-6H3,(H,28,34)(H,30,33);7-8,11-12,24,27H,5-6,9-10H2,1-4H3,(H,23,29)(H,25,28);3,8H,1-2H3/b21-14-;17-12-;/t17-;;3-/m0.0/s1.

What are the key properties of (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

(2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 1055.20 g/mol, XLogP of 5.91, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetyloxypropaneperoxoic acid;[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] (2S)-2-acetyloxypropanoate;N-[2-(diethylamino)ethyl]-5-[(Z)-(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 158657064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).