6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate

6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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 123413137) has the molecular formula C137H188F4N20O28 and a molecular weight of 2639.11 g/mol. Its IUPAC name is 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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	6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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	123413137
Molecular Formula	C137H188F4N20O28
Molecular Weight	2639.11 g/mol
Exact Mass	2637.38
IUPAC Name	6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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)OCCCCCCNC(=O)COCCOCC(OCCOCC(=O)NCCCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(OCCOCC(=O)NCCCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(C)OCCOCC(=O)NCCCCCCOC(=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/C137H188F4N20O28/c1-18-154(19-2)54-58-158(130(170)121-87(9)112(146-91(121)13)78-104-100-74-96(138)42-46-108(100)150-126(104)166)134(174)186-62-38-30-26-34-50-142-117(162)83-179-67-66-178-82-116(184-72-69-181-85-119(164)144-52-36-28-32-40-64-188-136(176)160(60-56-156(22-5)23-6)132(172)123-89(11)114(148-93(123)15)80-106-102-76-98(140)44-48-110(102)152-128(106)168)125(185-73-70-182-86-120(165)145-53-37-29-33-41-65-189-137(177)161(61-57-157(24-7)25-8)133(173)124-90(12)115(149-94(124)16)81-107-103-77-99(141)45-49-111(103)153-129(107)169)95(17)183-71-68-180-84-118(163)143-51-35-27-31-39-63-187-135(175)159(59-55-155(20-3)21-4)131(171)122-88(10)113(147-92(122)14)79-105-101-75-97(139)43-47-109(101)151-127(105)167/h42-49,74-81,95,116,125,146-149H,18-41,50-73,82-86H2,1-17H3,(H,142,162)(H,143,163)(H,144,164)(H,145,165)(H,150,166)(H,151,167)(H,152,168)(H,153,169)/b104-78-,105-79-,106-80-,107-81-
InChIKey	OYDZQMWBBWYLCR-VEVNBCIBSA-N
XLogP	17.74
TPSA	569.20 Å²
H-Bond Donors	12
H-Bond Acceptors	32
Rotatable Bonds	83
Heavy Atoms	189
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2639.11
LogP ≤ 5	17.74
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'}

Analyze 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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 123413137) is 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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)OCCCCCCNC(=O)COCCOCC(OCCOCC(=O)NCCCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(OCCOCC(=O)NCCCCCCOC(=O)N(CCN(CC)CC)C(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)C(C)OCCOCC(=O)NCCCCCCOC(=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 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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 OYDZQMWBBWYLCR-VEVNBCIBSA-N. The full InChI is InChI=1S/C137H188F4N20O28/c1-18-154(19-2)54-58-158(130(170)121-87(9)112(146-91(121)13)78-104-100-74-96(138)42-46-108(100)150-126(104)166)134(174)186-62-38-30-26-34-50-142-117(162)83-179-67-66-178-82-116(184-72-69-181-85-119(164)144-52-36-28-32-40-64-188-136(176)160(60-56-156(22-5)23-6)132(172)123-89(11)114(148-93(123)15)80-106-102-76-98(140)44-48-110(102)152-128(106)168)125(185-73-70-182-86-120(165)145-53-37-29-33-41-65-189-137(177)161(61-57-157(24-7)25-8)133(173)124-90(12)115(149-94(124)16)81-107-103-77-99(141)45-49-111(103)153-129(107)169)95(17)183-71-68-180-84-118(163)143-51-35-27-31-39-63-187-135(175)159(59-55-155(20-3)21-4)131(171)122-88(10)113(147-92(122)14)79-105-101-75-97(139)43-47-109(101)151-127(105)167/h42-49,74-81,95,116,125,146-149H,18-41,50-73,82-86H2,1-17H3,(H,142,162)(H,143,163)(H,144,164)(H,145,165)(H,150,166)(H,151,167)(H,152,168)(H,153,169)/b104-78-,105-79-,106-80-,107-81-.

What are the key properties of 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl N-[2-(diethylamino)ethyl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamate?

Where does this data come from?

All data for 6-[[2-[2-[2,3,4-tris[2-[2-[6-[2-(diethylamino)ethyl-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]carbamoyl]oxyhexylamino]-2-oxoethoxy]ethoxy]pentoxy]ethoxy]acetyl]amino]hexyl 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 123413137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).