6-[[2-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

C134H182F4N20O28 — CID 140843870

About 6-[[2-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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 140843870) has the molecular formula C134H182F4N20O28 and a molecular weight of 2597.03 g/mol. Its IUPAC name is 6-[[2-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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: 140843870
• Molecular Formula: C134H182F4N20O28
• Molecular Weight: 2597.03 g/mol
• Exact Mass: 2595.34
• IUPAC Name: 6-[[2-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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)OCCCCCCNC(=O)COCCOCC(COCCOCC(=O)NCCCCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)(COCCOCC(=O)NCCCCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)COCCOCC(=O)NCCCCCCOC(=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/C134H182F4N20O28/c1-17-151(14)50-54-155(126(167)118-86(6)110(143-90(118)10)74-102-98-70-94(135)38-42-106(98)147-122(102)163)130(171)183-58-34-26-22-30-46-139-114(159)78-175-62-66-179-82-134(83-180-67-63-176-79-115(160)140-47-31-23-27-35-59-184-131(172)156(55-51-152(15)18-2)127(168)119-87(7)111(144-91(119)11)75-103-99-71-95(136)39-43-107(99)148-123(103)164,84-181-68-64-177-80-116(161)141-48-32-24-28-36-60-185-132(173)157(56-52-153(16)19-3)128(169)120-88(8)112(145-92(120)12)76-104-100-72-96(137)40-44-108(100)149-124(104)165)85-182-69-65-178-81-117(162)142-49-33-25-29-37-61-186-133(174)158(57-53-154(20-4)21-5)129(170)121-89(9)113(146-93(121)13)77-105-101-73-97(138)41-45-109(101)150-125(105)166/h38-45,70-77,143-146H,17-37,46-69,78-85H2,1-16H3,(H,139,159)(H,140,160)(H,141,161)(H,142,162)(H,147,163)(H,148,164)(H,149,165)(H,150,166)/b102-74-,103-75-,104-76-,105-77-
• InChIKey: WRRUWQWHOLYDJZ-APOUXQGXSA-N
• XLogP: 16.43
• TPSA: 569.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 81
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2597.03
LogP ≤ 5	16.43
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 6-[[2-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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 140843870) is 6-[[2-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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)OCCCCCCNC(=O)COCCOCC(COCCOCC(=O)NCCCCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)(COCCOCC(=O)NCCCCCCOC(=O)N(CCN(C)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)COCCOCC(=O)NCCCCCCOC(=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-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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 WRRUWQWHOLYDJZ-APOUXQGXSA-N. The full InChI is InChI=1S/C134H182F4N20O28/c1-17-151(14)50-54-155(126(167)118-86(6)110(143-90(118)10)74-102-98-70-94(135)38-42-106(98)147-122(102)163)130(171)183-58-34-26-22-30-46-139-114(159)78-175-62-66-179-82-134(83-180-67-63-176-79-115(160)140-47-31-23-27-35-59-184-131(172)156(55-51-152(15)18-2)127(168)119-87(7)111(144-91(119)11)75-103-99-71-95(136)39-43-107(99)148-123(103)164,84-181-68-64-177-80-116(161)141-48-32-24-28-36-60-185-132(173)157(56-52-153(16)19-3)128(169)120-88(8)112(145-92(120)12)76-104-100-72-96(137)40-44-108(100)149-124(104)165)85-182-69-65-178-81-117(162)142-49-33-25-29-37-61-186-133(174)158(57-53-154(20-4)21-5)129(170)121-89(9)113(146-93(121)13)77-105-101-73-97(138)41-45-109(101)150-125(105)166/h38-45,70-77,143-146H,17-37,46-69,78-85H2,1-16H3,(H,139,159)(H,140,160)(H,141,161)(H,142,162)(H,147,163)(H,148,164)(H,149,165)(H,150,166)/b102-74-,103-75-,104-76-,105-77-.

What are the key properties of 6-[[2-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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 2597.03 g/mol, XLogP of 16.43, 81 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[2-[3-[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[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]oxyhexylamino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]hexyl 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 140843870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).