4-[[2-[2-[3-[2-[2-[4-[2-(diethylamino)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-(diethylamino)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

C129H172F4N20O28 — CID 140625265

About 4-[[2-[2-[3-[2-[2-[4-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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 140625265) has the molecular formula C129H172F4N20O28 and a molecular weight of 2526.90 g/mol. Its IUPAC name is 4-[[2-[2-[3-[2-[2-[4-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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: 140625265
• Molecular Formula: C129H172F4N20O28
• Molecular Weight: 2526.90 g/mol
• Exact Mass: 2525.26
• IUPAC Name: 4-[[2-[2-[3-[2-[2-[4-[2-(diethylamino)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-(diethylamino)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(CC)CCN(C(=O)OCCCCNC(=O)COCCOCC(COCCOCC(=O)NCCCCOC(=O)N(CCN(CC)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)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/C129H172F4N20O28/c1-17-146(18-2)45-49-150(121(162)113-81(9)105(138-85(113)13)69-97-93-65-89(130)33-37-101(93)142-117(97)158)125(166)178-53-29-25-41-134-109(154)73-170-57-61-174-77-129(78-175-62-58-171-74-110(155)135-42-26-30-54-179-126(167)151(50-46-147(19-3)20-4)122(163)114-82(10)106(139-86(114)14)70-98-94-66-90(131)34-38-102(94)143-118(98)159,79-176-63-59-172-75-111(156)136-43-27-31-55-180-127(168)152(51-47-148(21-5)22-6)123(164)115-83(11)107(140-87(115)15)71-99-95-67-91(132)35-39-103(95)144-119(99)160)80-177-64-60-173-76-112(157)137-44-28-32-56-181-128(169)153(52-48-149(23-7)24-8)124(165)116-84(12)108(141-88(116)16)72-100-96-68-92(133)36-40-104(96)145-120(100)161/h33-40,65-72,138-141H,17-32,41-64,73-80H2,1-16H3,(H,134,154)(H,135,155)(H,136,156)(H,137,157)(H,142,158)(H,143,159)(H,144,160)(H,145,161)/b97-69-,98-70-,99-71-,100-72-
• InChIKey: GGHLPUGEMJOVLP-XRWKDZPISA-N
• XLogP: 14.48
• TPSA: 569.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 76
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2526.90
LogP ≤ 5	14.48
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-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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 140625265) is 4-[[2-[2-[3-[2-[2-[4-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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(CC)CCN(C(=O)OCCCCNC(=O)COCCOCC(COCCOCC(=O)NCCCCOC(=O)N(CCN(CC)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)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-(diethylamino)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-(diethylamino)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 GGHLPUGEMJOVLP-XRWKDZPISA-N. The full InChI is InChI=1S/C129H172F4N20O28/c1-17-146(18-2)45-49-150(121(162)113-81(9)105(138-85(113)13)69-97-93-65-89(130)33-37-101(93)142-117(97)158)125(166)178-53-29-25-41-134-109(154)73-170-57-61-174-77-129(78-175-62-58-171-74-110(155)135-42-26-30-54-179-126(167)151(50-46-147(19-3)20-4)122(163)114-82(10)106(139-86(114)14)70-98-94-66-90(131)34-38-102(94)143-118(98)159,79-176-63-59-172-75-111(156)136-43-27-31-55-180-127(168)152(51-47-148(21-5)22-6)123(164)115-83(11)107(140-87(115)15)71-99-95-67-91(132)35-39-103(95)144-119(99)160)80-177-64-60-173-76-112(157)137-44-28-32-56-181-128(169)153(52-48-149(23-7)24-8)124(165)116-84(12)108(141-88(116)16)72-100-96-68-92(133)36-40-104(96)145-120(100)161/h33-40,65-72,138-141H,17-32,41-64,73-80H2,1-16H3,(H,134,154)(H,135,155)(H,136,156)(H,137,157)(H,142,158)(H,143,159)(H,144,160)(H,145,161)/b97-69-,98-70-,99-71-,100-72-.

What are the key properties of 4-[[2-[2-[3-[2-[2-[4-[2-(diethylamino)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-(diethylamino)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-(diethylamino)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-(diethylamino)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 2526.90 g/mol, XLogP of 14.48, 76 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-(diethylamino)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-(diethylamino)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 140625265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).