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

C126H166F4N20O28 — CID 140843867

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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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 140843867) has the molecular formula C126H166F4N20O28 and a molecular weight of 2484.82 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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: 140843867
• Molecular Formula: C126H166F4N20O28
• Molecular Weight: 2484.82 g/mol
• Exact Mass: 2483.21
• 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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)OCCCCNC(=O)COCCOCC(COCCOCC(=O)NCCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)(COCCOCC(=O)NCCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)COCCOCC(=O)NCCCCOC(=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/C126H166F4N20O28/c1-17-143(14)42-46-147(118(159)110-78(6)102(135-82(110)10)66-94-90-62-86(127)30-34-98(90)139-114(94)155)122(163)175-50-26-22-38-131-106(151)70-167-54-58-171-74-126(75-172-59-55-168-71-107(152)132-39-23-27-51-176-123(164)148(47-43-144(15)18-2)119(160)111-79(7)103(136-83(111)11)67-95-91-63-87(128)31-35-99(91)140-115(95)156,76-173-60-56-169-72-108(153)133-40-24-28-52-177-124(165)149(48-44-145(16)19-3)120(161)112-80(8)104(137-84(112)12)68-96-92-64-88(129)32-36-100(92)141-116(96)157)77-174-61-57-170-73-109(154)134-41-25-29-53-178-125(166)150(49-45-146(20-4)21-5)121(162)113-81(9)105(138-85(113)13)69-97-93-65-89(130)33-37-101(93)142-117(97)158/h30-37,62-69,135-138H,17-29,38-61,70-77H2,1-16H3,(H,131,151)(H,132,152)(H,133,153)(H,134,154)(H,139,155)(H,140,156)(H,141,157)(H,142,158)/b94-66-,95-67-,96-68-,97-69-
• InChIKey: FWAXMULORWLMEE-XMVVDGMXSA-N
• XLogP: 13.31
• TPSA: 569.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 73
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2484.82
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	12
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 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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 140843867) 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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)OCCCCNC(=O)COCCOCC(COCCOCC(=O)NCCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)(COCCOCC(=O)NCCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)COCCOCC(=O)NCCCCOC(=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 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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 FWAXMULORWLMEE-XMVVDGMXSA-N. The full InChI is InChI=1S/C126H166F4N20O28/c1-17-143(14)42-46-147(118(159)110-78(6)102(135-82(110)10)66-94-90-62-86(127)30-34-98(90)139-114(94)155)122(163)175-50-26-22-38-131-106(151)70-167-54-58-171-74-126(75-172-59-55-168-71-107(152)132-39-23-27-51-176-123(164)148(47-43-144(15)18-2)119(160)111-79(7)103(136-83(111)11)67-95-91-63-87(128)31-35-99(91)140-115(95)156,76-173-60-56-169-72-108(153)133-40-24-28-52-177-124(165)149(48-44-145(16)19-3)120(161)112-80(8)104(137-84(112)12)68-96-92-64-88(129)32-36-100(92)141-116(96)157)77-174-61-57-170-73-109(154)134-41-25-29-53-178-125(166)150(49-45-146(20-4)21-5)121(162)113-81(9)105(138-85(113)13)69-97-93-65-89(130)33-37-101(93)142-117(97)158/h30-37,62-69,135-138H,17-29,38-61,70-77H2,1-16H3,(H,131,151)(H,132,152)(H,133,153)(H,134,154)(H,139,155)(H,140,156)(H,141,157)(H,142,158)/b94-66-,95-67-,96-68-,97-69-.

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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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 2484.82 g/mol, XLogP of 13.31, 73 rotatable bonds, 12 hydrogen bond donors, and 32 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]oxybutylamino]-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]oxybutylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]butyl 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 140843867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).