2-[4-[2-[2-[3-[2-[2-[4-[2-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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

C134H178F4N24O28 — CID 140843871

About 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 140843871) has the molecular formula C134H178F4N24O28 and a molecular weight of 2649.03 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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: 140843871
• Molecular Formula: C134H178F4N24O28
• Molecular Weight: 2649.03 g/mol
• Exact Mass: 2647.32
• IUPAC Name: 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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(C)CCN(C(=O)OCCN1CCN(C(=O)COCCOCC(COCCOCC(=O)N2CCN(CCOC(=O)N(CCN(C)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)(COCCOCC(=O)N2CCN(CCOC(=O)N(CCN(C)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/C134H178F4N24O28/c1-17-147(14)30-50-159(126(171)118-86(6)110(139-90(118)10)74-102-98-70-94(135)22-26-106(98)143-122(102)167)130(175)187-58-54-151-33-42-155(43-34-151)114(163)78-179-62-66-183-82-134(83-184-67-63-180-79-115(164)156-44-35-152(36-45-156)55-59-188-131(176)160(51-31-148(15)18-2)127(172)119-87(7)111(140-91(119)11)75-103-99-71-95(136)23-27-107(99)144-123(103)168,84-185-68-64-181-80-116(165)157-46-37-153(38-47-157)56-60-189-132(177)161(52-32-149(16)19-3)128(173)120-88(8)112(141-92(120)12)76-104-100-72-96(137)24-28-108(100)145-124(104)169)85-186-69-65-182-81-117(166)158-48-39-154(40-49-158)57-61-190-133(178)162(53-41-150(20-4)21-5)129(174)121-89(9)113(142-93(121)13)77-105-101-73-97(138)25-29-109(101)146-125(105)170/h22-29,70-77,139-142H,17-21,30-69,78-85H2,1-16H3,(H,143,167)(H,144,168)(H,145,169)(H,146,170)/b102-74-,103-75-,104-76-,105-77-
• InChIKey: BSDQTKGYSAOFMO-APOUXQGXSA-N
• XLogP: 10.30
• TPSA: 547.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 65
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2649.03
LogP ≤ 5	10.30
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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 140843871) is 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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(C)CCN(C(=O)OCCN1CCN(C(=O)COCCOCC(COCCOCC(=O)N2CCN(CCOC(=O)N(CCN(C)CC)C(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)CC2)(COCCOCC(=O)N2CCN(CCOC(=O)N(CCN(C)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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 BSDQTKGYSAOFMO-APOUXQGXSA-N. The full InChI is InChI=1S/C134H178F4N24O28/c1-17-147(14)30-50-159(126(171)118-86(6)110(139-90(118)10)74-102-98-70-94(135)22-26-106(98)143-122(102)167)130(175)187-58-54-151-33-42-155(43-34-151)114(163)78-179-62-66-183-82-134(83-184-67-63-180-79-115(164)156-44-35-152(36-45-156)55-59-188-131(176)160(51-31-148(15)18-2)127(172)119-87(7)111(140-91(119)11)75-103-99-71-95(136)23-27-107(99)144-123(103)168,84-185-68-64-181-80-116(165)157-46-37-153(38-47-157)56-60-189-132(177)161(52-32-149(16)19-3)128(173)120-88(8)112(141-92(120)12)76-104-100-72-96(137)24-28-108(100)145-124(104)169)85-186-69-65-182-81-117(166)158-48-39-154(40-49-158)57-61-190-133(178)162(53-41-150(20-4)21-5)129(174)121-89(9)113(142-93(121)13)77-105-101-73-97(138)25-29-109(101)146-125(105)170/h22-29,70-77,139-142H,17-21,30-69,78-85H2,1-16H3,(H,143,167)(H,144,168)(H,145,169)(H,146,170)/b102-74-,103-75-,104-76-,105-77-.

What are the key properties of 2-[4-[2-[2-[3-[2-[2-[4-[2-[2-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 2649.03 g/mol, XLogP of 10.30, 65 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-[ethyl(methyl)amino]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-[ethyl(methyl)amino]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 140843871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).