[1-[2-[2-[2,3,4-tris[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]pentoxy]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 123144487

About [1-[2-[2-[2,3,4-tris[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]pentoxy]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-[2,3,4-tris[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]pentoxy]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 123144487) has the molecular formula C137H180F4N20O28 and a molecular weight of 2631.05 g/mol. Its IUPAC name is [1-[2-[2-[2,3,4-tris[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]pentoxy]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-[2,3,4-tris[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]pentoxy]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: 123144487
• Molecular Formula: C137H180F4N20O28
• Molecular Weight: 2631.05 g/mol
• Exact Mass: 2629.32
• IUPAC Name: [1-[2-[2-[2,3,4-tris[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]pentoxy]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(OCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)C(OCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)C(C)OCCOCC(=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/c1-18-150(19-2)50-54-158(130(170)121-83(9)112(142-87(121)13)70-104-100-66-96(138)26-30-108(100)146-126(104)166)134(174)186-74-92-34-42-154(43-35-92)117(162)79-179-59-58-178-78-116(184-64-61-181-81-119(164)156-46-38-94(39-47-156)76-188-136(176)160(56-52-152(22-5)23-6)132(172)123-85(11)114(144-89(123)15)72-106-102-68-98(140)28-32-110(102)148-128(106)168)125(185-65-62-182-82-120(165)157-48-40-95(41-49-157)77-189-137(177)161(57-53-153(24-7)25-8)133(173)124-86(12)115(145-90(124)16)73-107-103-69-99(141)29-33-111(103)149-129(107)169)91(17)183-63-60-180-80-118(163)155-44-36-93(37-45-155)75-187-135(175)159(55-51-151(20-3)21-4)131(171)122-84(10)113(143-88(122)14)71-105-101-67-97(139)27-31-109(101)147-127(105)167/h26-33,66-73,91-95,116,125,142-145H,18-25,34-65,74-82H2,1-17H3,(H,146,166)(H,147,167)(H,148,168)(H,149,169)/b104-70-,105-71-,106-72-,107-73-
• InChIKey: KCCVPNSEEFRWLQ-YYEKKRKHSA-N
• XLogP: 15.99
• TPSA: 534.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 63
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2631.05
LogP ≤ 5	15.99
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-[2,3,4-tris[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]pentoxy]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-[2,3,4-tris[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]pentoxy]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 123144487) is [1-[2-[2-[2,3,4-tris[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]pentoxy]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-[2,3,4-tris[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]pentoxy]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-[2,3,4-tris[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]pentoxy]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(OCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)C(OCCOCC(=O)N2CCC(COC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)C(C)OCCOCC(=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-[2,3,4-tris[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]pentoxy]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 KCCVPNSEEFRWLQ-YYEKKRKHSA-N. The full InChI is InChI=1S/C137H180F4N20O28/c1-18-150(19-2)50-54-158(130(170)121-83(9)112(142-87(121)13)70-104-100-66-96(138)26-30-108(100)146-126(104)166)134(174)186-74-92-34-42-154(43-35-92)117(162)79-179-59-58-178-78-116(184-64-61-181-81-119(164)156-46-38-94(39-47-156)76-188-136(176)160(56-52-152(22-5)23-6)132(172)123-85(11)114(144-89(123)15)72-106-102-68-98(140)28-32-110(102)148-128(106)168)125(185-65-62-182-82-120(165)157-48-40-95(41-49-157)77-189-137(177)161(57-53-153(24-7)25-8)133(173)124-86(12)115(145-90(124)16)73-107-103-69-99(141)29-33-111(103)149-129(107)169)91(17)183-63-60-180-80-118(163)155-44-36-93(37-45-155)75-187-135(175)159(55-51-151(20-3)21-4)131(171)122-84(10)113(143-88(122)14)71-105-101-67-97(139)27-31-109(101)147-127(105)167/h26-33,66-73,91-95,116,125,142-145H,18-25,34-65,74-82H2,1-17H3,(H,146,166)(H,147,167)(H,148,168)(H,149,169)/b104-70-,105-71-,106-72-,107-73-.

What are the key properties of [1-[2-[2-[2,3,4-tris[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]pentoxy]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-[2,3,4-tris[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]pentoxy]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 15.99, 63 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[2,3,4-tris[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]pentoxy]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 123144487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).