[6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

C126H162F4N16O28 — CID 159390933

About [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

[6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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 159390933) has the molecular formula C126H162F4N16O28 and a molecular weight of 2424.76 g/mol. Its IUPAC name is [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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: [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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: 159390933
• Molecular Formula: C126H162F4N16O28
• Molecular Weight: 2424.76 g/mol
• Exact Mass: 2423.17
• IUPAC Name: [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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)OCCCCC(=O)COCCOCC(COCCOCC(=O)CCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)(COCCOCC(=O)CCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)COCCOCC(=O)CCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
• InChI: InChI=1S/C126H162F4N16O28/c1-17-139(14)42-46-143(118(155)110-78(6)106(131-82(110)10)66-98-94-62-86(127)34-38-102(94)135-114(98)151)122(159)171-50-26-22-30-90(147)70-163-54-58-167-74-126(75-168-59-55-164-71-91(148)31-23-27-51-172-123(160)144(47-43-140(15)18-2)119(156)111-79(7)107(132-83(111)11)67-99-95-63-87(128)35-39-103(95)136-115(99)152,76-169-60-56-165-72-92(149)32-24-28-52-173-124(161)145(48-44-141(16)19-3)120(157)112-80(8)108(133-84(112)12)68-100-96-64-88(129)36-40-104(96)137-116(100)153)77-170-61-57-166-73-93(150)33-25-29-53-174-125(162)146(49-45-142(20-4)21-5)121(158)113-81(9)109(134-85(113)13)69-101-97-65-89(130)37-41-105(97)138-117(101)154/h34-41,62-69,131-134H,17-33,42-61,70-77H2,1-16H3,(H,135,151)(H,136,152)(H,137,153)(H,138,154)/b98-66-,99-67-,100-68-,101-69-
• InChIKey: PZYCZKRNVFIRKE-NBZDENCQSA-N
• XLogP: 16.68
• TPSA: 521.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 73
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2424.76
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

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 [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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 [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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 159390933) is [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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 [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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 [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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)OCCCCC(=O)COCCOCC(COCCOCC(=O)CCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)(COCCOCC(=O)CCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)COCCOCC(=O)CCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.

What is the InChIKey of [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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 PZYCZKRNVFIRKE-NBZDENCQSA-N. The full InChI is InChI=1S/C126H162F4N16O28/c1-17-139(14)42-46-143(118(155)110-78(6)106(131-82(110)10)66-98-94-62-86(127)34-38-102(94)135-114(98)151)122(159)171-50-26-22-30-90(147)70-163-54-58-167-74-126(75-168-59-55-164-71-91(148)31-23-27-51-172-123(160)144(47-43-140(15)18-2)119(156)111-79(7)107(132-83(111)11)67-99-95-63-87(128)35-39-103(95)136-115(99)152,76-169-60-56-165-72-92(149)32-24-28-52-173-124(161)145(48-44-141(16)19-3)120(157)112-80(8)108(133-84(112)12)68-100-96-64-88(129)36-40-104(96)137-116(100)153)77-170-61-57-166-73-93(150)33-25-29-53-174-125(162)146(49-45-142(20-4)21-5)121(158)113-81(9)109(134-85(113)13)69-101-97-65-89(130)37-41-105(97)138-117(101)154/h34-41,62-69,131-134H,17-33,42-61,70-77H2,1-16H3,(H,135,151)(H,136,152)(H,137,153)(H,138,154)/b98-66-,99-67-,100-68-,101-69-.

What are the key properties of [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

[6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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 2424.76 g/mol, XLogP of 16.68, 73 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[3-[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxy]-2,2-bis[2-[6-[2-[ethyl(methyl)amino]ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxy-2-oxohexoxy]ethoxymethyl]propoxy]ethoxy]-5-oxohexyl] 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 159390933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).