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

C137H180F4N20O28 — CID 140625264

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

[1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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 140625264) has the molecular formula C137H180F4N20O28 and a molecular weight of 2631.05 g/mol. Its IUPAC name is [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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: [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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: 140625264
• Molecular Formula: C137H180F4N20O28
• Molecular Weight: 2631.05 g/mol
• Exact Mass: 2629.32
• IUPAC Name: [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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)OCC1CCN(C(=O)COCCOCC(COCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)(COCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)COCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)CC1)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
• InChI: InChI=1S/C137H180F4N20O28/c1-17-150(18-2)49-53-158(129(170)121-85(9)113(142-89(121)13)69-105-101-65-97(138)25-29-109(101)146-125(105)166)133(174)186-73-93-33-41-154(42-34-93)117(162)77-178-57-61-182-81-137(82-183-62-58-179-78-118(163)155-43-35-94(36-44-155)74-187-134(175)159(54-50-151(19-3)20-4)130(171)122-86(10)114(143-90(122)14)70-106-102-66-98(139)26-30-110(102)147-126(106)167,83-184-63-59-180-79-119(164)156-45-37-95(38-46-156)75-188-135(176)160(55-51-152(21-5)22-6)131(172)123-87(11)115(144-91(123)15)71-107-103-67-99(140)27-31-111(103)148-127(107)168)84-185-64-60-181-80-120(165)157-47-39-96(40-48-157)76-189-136(177)161(56-52-153(23-7)24-8)132(173)124-88(12)116(145-92(124)16)72-108-104-68-100(141)28-32-112(104)149-128(108)169/h25-32,65-72,93-96,142-145H,17-24,33-64,73-84H2,1-16H3,(H,146,166)(H,147,167)(H,148,168)(H,149,169)/b105-69-,106-70-,107-71-,108-72-
• InChIKey: OODMKSNXBWORLD-MNXDBSJTSA-N
• XLogP: 15.85
• TPSA: 534.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 64
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2631.05
LogP ≤ 5	15.85
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 [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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 [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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 140625264) is [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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 [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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 [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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)OCC1CCN(C(=O)COCCOCC(COCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)(COCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)COCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)CC1)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.

What is the InChIKey of [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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 OODMKSNXBWORLD-MNXDBSJTSA-N. The full InChI is InChI=1S/C137H180F4N20O28/c1-17-150(18-2)49-53-158(129(170)121-85(9)113(142-89(121)13)69-105-101-65-97(138)25-29-109(101)146-125(105)166)133(174)186-73-93-33-41-154(42-34-93)117(162)77-178-57-61-182-81-137(82-183-62-58-179-78-118(163)155-43-35-94(36-44-155)74-187-134(175)159(54-50-151(19-3)20-4)130(171)122-86(10)114(143-90(122)14)70-106-102-66-98(139)26-30-110(102)147-126(106)167,83-184-63-59-180-79-119(164)156-45-37-95(38-46-156)75-188-135(176)160(55-51-152(21-5)22-6)131(172)123-87(11)115(144-91(123)15)71-107-103-67-99(140)27-31-111(103)148-127(107)168)84-185-64-60-181-80-120(165)157-47-39-96(40-48-157)76-189-136(177)161(56-52-153(23-7)24-8)132(173)124-88(12)116(145-92(124)16)72-108-104-68-100(141)28-32-112(104)149-128(108)169/h25-32,65-72,93-96,142-145H,17-24,33-64,73-84H2,1-16H3,(H,146,166)(H,147,167)(H,148,168)(H,149,169)/b105-69-,106-70-,107-71-,108-72-.

What are the key properties of [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

[1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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 2631.05 g/mol, XLogP of 15.85, 64 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[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]oxymethyl]piperidin-1-yl]-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]oxymethyl]piperidin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperidin-4-yl]methyl 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 140625264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).