6-[[2-[2-[3-[2-[2-[6-[2-(diethylamino)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-(diethylamino)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

C137H188F4N20O28 — CID 140625263

About 6-[[2-[2-[3-[2-[2-[6-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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 140625263) has the molecular formula C137H188F4N20O28 and a molecular weight of 2639.11 g/mol. Its IUPAC name is 6-[[2-[2-[3-[2-[2-[6-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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: 140625263
• Molecular Formula: C137H188F4N20O28
• Molecular Weight: 2639.11 g/mol
• Exact Mass: 2637.38
• IUPAC Name: 6-[[2-[2-[3-[2-[2-[6-[2-(diethylamino)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-(diethylamino)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(CC)CCN(C(=O)OCCCCCCNC(=O)COCCOCC(COCCOCC(=O)NCCCCCCOC(=O)N(CCN(CC)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)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/C137H188F4N20O28/c1-17-154(18-2)53-57-158(129(170)121-89(9)113(146-93(121)13)77-105-101-73-97(138)41-45-109(101)150-125(105)166)133(174)186-61-37-29-25-33-49-142-117(162)81-178-65-69-182-85-137(86-183-70-66-179-82-118(163)143-50-34-26-30-38-62-187-134(175)159(58-54-155(19-3)20-4)130(171)122-90(10)114(147-94(122)14)78-106-102-74-98(139)42-46-110(102)151-126(106)167,87-184-71-67-180-83-119(164)144-51-35-27-31-39-63-188-135(176)160(59-55-156(21-5)22-6)131(172)123-91(11)115(148-95(123)15)79-107-103-75-99(140)43-47-111(103)152-127(107)168)88-185-72-68-181-84-120(165)145-52-36-28-32-40-64-189-136(177)161(60-56-157(23-7)24-8)132(173)124-92(12)116(149-96(124)16)80-108-104-76-100(141)44-48-112(104)153-128(108)169/h41-48,73-80,146-149H,17-40,49-72,81-88H2,1-16H3,(H,142,162)(H,143,163)(H,144,164)(H,145,165)(H,150,166)(H,151,167)(H,152,168)(H,153,169)/b105-77-,106-78-,107-79-,108-80-
• InChIKey: HOTSBJOYKITPAJ-OISPMQFXSA-N
• XLogP: 17.60
• TPSA: 569.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 84
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2639.11
LogP ≤ 5	17.60
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-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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 140625263) is 6-[[2-[2-[3-[2-[2-[6-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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(CC)CCN(C(=O)OCCCCCCNC(=O)COCCOCC(COCCOCC(=O)NCCCCCCOC(=O)N(CCN(CC)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)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-(diethylamino)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-(diethylamino)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 HOTSBJOYKITPAJ-OISPMQFXSA-N. The full InChI is InChI=1S/C137H188F4N20O28/c1-17-154(18-2)53-57-158(129(170)121-89(9)113(146-93(121)13)77-105-101-73-97(138)41-45-109(101)150-125(105)166)133(174)186-61-37-29-25-33-49-142-117(162)81-178-65-69-182-85-137(86-183-70-66-179-82-118(163)143-50-34-26-30-38-62-187-134(175)159(58-54-155(19-3)20-4)130(171)122-90(10)114(147-94(122)14)78-106-102-74-98(139)42-46-110(102)151-126(106)167,87-184-71-67-180-83-119(164)144-51-35-27-31-39-63-188-135(176)160(59-55-156(21-5)22-6)131(172)123-91(11)115(148-95(123)15)79-107-103-75-99(140)43-47-111(103)152-127(107)168)88-185-72-68-181-84-120(165)145-52-36-28-32-40-64-189-136(177)161(60-56-157(23-7)24-8)132(173)124-92(12)116(149-96(124)16)80-108-104-76-100(141)44-48-112(104)153-128(108)169/h41-48,73-80,146-149H,17-40,49-72,81-88H2,1-16H3,(H,142,162)(H,143,163)(H,144,164)(H,145,165)(H,150,166)(H,151,167)(H,152,168)(H,153,169)/b105-77-,106-78-,107-79-,108-80-.

What are the key properties of 6-[[2-[2-[3-[2-[2-[6-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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 2639.11 g/mol, XLogP of 17.60, 84 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-(diethylamino)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-(diethylamino)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 140625263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).