[4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

C130H170F4N24O28 — CID 140843868

About [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

[4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (PubChem CID 140843868) has the molecular formula C130H170F4N24O28 and a molecular weight of 2592.92 g/mol. Its IUPAC name is [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

Molecular Properties

• Compound Name: [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
• PubChem CID: 140843868
• Molecular Formula: C130H170F4N24O28
• Molecular Weight: 2592.92 g/mol
• Exact Mass: 2591.26
• IUPAC Name: [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate
• SMILES: CCN(C)CCN(C(=O)OCN1CCN(C(=O)COCCOCC(COCCOCC(=O)N2CCN(COC(=O)N(CCN(C)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)(COCCOCC(=O)N2CCN(COC(=O)N(CCN(C)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)COCCOCC(=O)N2CCN(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)CC1)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
• InChI: InChI=1S/C130H170F4N24O28/c1-17-143(14)30-50-155(122(167)114-82(6)106(135-86(114)10)66-98-94-62-90(131)22-26-102(94)139-118(98)163)126(171)183-78-147-33-42-151(43-34-147)110(159)70-175-54-58-179-74-130(75-180-59-55-176-71-111(160)152-44-35-148(36-45-152)79-184-127(172)156(51-31-144(15)18-2)123(168)115-83(7)107(136-87(115)11)67-99-95-63-91(132)23-27-103(95)140-119(99)164,76-181-60-56-177-72-112(161)153-46-37-149(38-47-153)80-185-128(173)157(52-32-145(16)19-3)124(169)116-84(8)108(137-88(116)12)68-100-96-64-92(133)24-28-104(96)141-120(100)165)77-182-61-57-178-73-113(162)154-48-39-150(40-49-154)81-186-129(174)158(53-41-146(20-4)21-5)125(170)117-85(9)109(138-89(117)13)69-101-97-65-93(134)25-29-105(97)142-121(101)166/h22-29,62-69,135-138H,17-21,30-61,70-81H2,1-16H3,(H,139,163)(H,140,164)(H,141,165)(H,142,166)/b98-66-,99-67-,100-68-,101-69-
• InChIKey: IOGXGHYVDQBFHN-NBZDENCQSA-N
• XLogP: 10.13
• TPSA: 547.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 61
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2592.92
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The IUPAC name of [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate (CID 140843868) is [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate.

What is the SMILES notation for [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The canonical SMILES for [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is CCN(C)CCN(C(=O)OCN1CCN(C(=O)COCCOCC(COCCOCC(=O)N2CCN(COC(=O)N(CCN(C)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)(COCCOCC(=O)N2CCN(COC(=O)N(CCN(C)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)COCCOCC(=O)N2CCN(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)CC1)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.

What is the InChIKey of [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

The InChIKey is IOGXGHYVDQBFHN-NBZDENCQSA-N. The full InChI is InChI=1S/C130H170F4N24O28/c1-17-143(14)30-50-155(122(167)114-82(6)106(135-86(114)10)66-98-94-62-90(131)22-26-102(94)139-118(98)163)126(171)183-78-147-33-42-151(43-34-147)110(159)70-175-54-58-179-74-130(75-180-59-55-176-71-111(160)152-44-35-148(36-45-152)79-184-127(172)156(51-31-144(15)18-2)123(168)115-83(7)107(136-87(115)11)67-99-95-63-91(132)23-27-103(95)140-119(99)164,76-181-60-56-177-72-112(161)153-46-37-149(38-47-153)80-185-128(173)157(52-32-145(16)19-3)124(169)116-84(8)108(137-88(116)12)68-100-96-64-92(133)24-28-104(96)141-120(100)165)77-182-61-57-178-73-113(162)154-48-39-150(40-49-154)81-186-129(174)158(53-41-146(20-4)21-5)125(170)117-85(9)109(138-89(117)13)69-101-97-65-93(134)25-29-105(97)142-121(101)166/h22-29,62-69,135-138H,17-21,30-61,70-81H2,1-16H3,(H,139,163)(H,140,164)(H,141,165)(H,142,166)/b98-66-,99-67-,100-68-,101-69-.

What are the key properties of [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

[4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate has a molecular weight of 2592.92 g/mol, XLogP of 10.13, 61 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[3-[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxymethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate is sourced from PubChem (CID 140843868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).