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

C137H184F4N24O28 — CID 140625262

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

2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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 140625262) has the molecular formula C137H184F4N24O28 and a molecular weight of 2691.11 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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: 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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: 140625262
• Molecular Formula: C137H184F4N24O28
• Molecular Weight: 2691.11 g/mol
• Exact Mass: 2689.36
• IUPAC Name: 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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)OCCN1CCN(C(=O)COCCOCC(COCCOCC(=O)N2CCN(CCOC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)(COCCOCC(=O)N2CCN(CCOC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)COCCOCC(=O)N2CCN(CCOC(=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/C137H184F4N24O28/c1-17-150(18-2)41-53-162(129(174)121-89(9)113(142-93(121)13)77-105-101-73-97(138)25-29-109(101)146-125(105)170)133(178)190-61-57-154-33-45-158(46-34-154)117(166)81-182-65-69-186-85-137(86-187-70-66-183-82-118(167)159-47-35-155(36-48-159)58-62-191-134(179)163(54-42-151(19-3)20-4)130(175)122-90(10)114(143-94(122)14)78-106-102-74-98(139)26-30-110(102)147-126(106)171,87-188-71-67-184-83-119(168)160-49-37-156(38-50-160)59-63-192-135(180)164(55-43-152(21-5)22-6)131(176)123-91(11)115(144-95(123)15)79-107-103-75-99(140)27-31-111(103)148-127(107)172)88-189-72-68-185-84-120(169)161-51-39-157(40-52-161)60-64-193-136(181)165(56-44-153(23-7)24-8)132(177)124-92(12)116(145-96(124)16)80-108-104-76-100(141)28-32-112(104)149-128(108)173/h25-32,73-80,142-145H,17-24,33-72,81-88H2,1-16H3,(H,146,170)(H,147,171)(H,148,172)(H,149,173)/b105-77-,106-78-,107-79-,108-80-
• InChIKey: BIXLUAGWOKHTSO-OISPMQFXSA-N
• XLogP: 11.47
• TPSA: 547.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 68
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2691.11
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

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 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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 140625262) is 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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)OCCN1CCN(C(=O)COCCOCC(COCCOCC(=O)N2CCN(CCOC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)(COCCOCC(=O)N2CCN(CCOC(=O)N(CCN(CC)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)COCCOCC(=O)N2CCN(CCOC(=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 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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 BIXLUAGWOKHTSO-OISPMQFXSA-N. The full InChI is InChI=1S/C137H184F4N24O28/c1-17-150(18-2)41-53-162(129(174)121-89(9)113(142-93(121)13)77-105-101-73-97(138)25-29-109(101)146-125(105)170)133(178)190-61-57-154-33-45-158(46-34-154)117(166)81-182-65-69-186-85-137(86-187-70-66-183-82-118(167)159-47-35-155(36-48-159)58-62-191-134(179)163(54-42-151(19-3)20-4)130(175)122-90(10)114(143-94(122)14)78-106-102-74-98(139)26-30-110(102)147-126(106)171,87-188-71-67-184-83-119(168)160-49-37-156(38-50-160)59-63-192-135(180)164(55-43-152(21-5)22-6)131(176)123-91(11)115(144-95(123)15)79-107-103-75-99(140)27-31-111(103)148-127(107)172)88-189-72-68-185-84-120(169)161-51-39-157(40-52-161)60-64-193-136(181)165(56-44-153(23-7)24-8)132(177)124-92(12)116(145-96(124)16)80-108-104-76-100(141)28-32-112(104)149-128(108)173/h25-32,73-80,142-145H,17-24,33-72,81-88H2,1-16H3,(H,146,170)(H,147,171)(H,148,172)(H,149,173)/b105-77-,106-78-,107-79-,108-80-.

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

2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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 2691.11 g/mol, XLogP of 11.47, 68 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[4-[2-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyethyl]piperazin-1-yl]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]piperazin-1-yl]ethyl 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 140625262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).