tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate

C64H58F6N10O8 — CID 145053207

IUPACtert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(/C=C/NC(=O)Nc2ccc(NC(=O)N/C=C/c3cn(C(=O)OC(C)(C)C)c4ccccc34)c(-c3ccc(NC(=O)N/C=C/c4cccc(C(F)(F)F)c4)c(NC(=O)N/C=C/c4cccc(C(F)(F)F)c4)c3)c2)c2ccccc21
InChIInChI=1S/C64H58F6N10O8/c1-61(2,3)87-59(85)79-37-42(47-17-7-9-19-53(47)79)27-31-73-55(81)75-46-22-24-50(76-56(82)74-32-28-43-38-80(60(86)88-62(4,5)6)54-20-10-8-18-48(43)54)49(36-46)41-21-23-51(77-57(83)71-29-25-39-13-11-15-44(33-39)63(65,66)67)52(35-41)78-58(84)72-30-26-40-14-12-16-45(34-40)64(68,69)70/h7-38H,1-6H3,(H2,71,77,83)(H2,72,78,84)(H2,73,75,81)(H2,74,76,82)/b29-25+,30-26+,31-27+,32-28+
InChIKeyMAITZRNIFHQTLK-FBEKTBDPSA-N
MW1209.22 g/mol
LogP16.04
Rot. Bonds13

About tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate

tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate (PubChem CID 145053207) has the molecular formula C64H58F6N10O8 and a molecular weight of 1209.22 g/mol. Its IUPAC name is tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate
PubChem CID145053207
Molecular FormulaC64H58F6N10O8
Molecular Weight1209.22 g/mol
Exact Mass1208.43
IUPAC Nametert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(/C=C/NC(=O)Nc2ccc(NC(=O)N/C=C/c3cn(C(=O)OC(C)(C)C)c4ccccc34)c(-c3ccc(NC(=O)N/C=C/c4cccc(C(F)(F)F)c4)c(NC(=O)N/C=C/c4cccc(C(F)(F)F)c4)c3)c2)c2ccccc21
InChIInChI=1S/C64H58F6N10O8/c1-61(2,3)87-59(85)79-37-42(47-17-7-9-19-53(47)79)27-31-73-55(81)75-46-22-24-50(76-56(82)74-32-28-43-38-80(60(86)88-62(4,5)6)54-20-10-8-18-48(43)54)49(36-46)41-21-23-51(77-57(83)71-29-25-39-13-11-15-44(33-39)63(65,66)67)52(35-41)78-58(84)72-30-26-40-14-12-16-45(34-40)64(68,69)70/h7-38H,1-6H3,(H2,71,77,83)(H2,72,78,84)(H2,73,75,81)(H2,74,76,82)/b29-25+,30-26+,31-27+,32-28+
InChIKeyMAITZRNIFHQTLK-FBEKTBDPSA-N
XLogP16.04
TPSA226.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.22
LogP ≤ 516.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate with MolForge

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Related Compounds

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CID 144924066
N-(3,4-difluorophenyl)-5-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydroindole-1-carboxamide;5-[4-(4-ethylcyclohexyl)phenyl]-N-(4-fluorophenyl)-2,3-dihydroindole-1-carboxamide;5-[4-(4-ethylcyclohexyl)phenyl]-N-phenyl-2,3-dihydroindole-1-carboxamide;bis(5-[4-(4-ethylcyclohexyl)phenyl]-N-phenylindole-1-carboxamide);5-[4-(4-ethylcyclohexyl)phenyl]-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 159548272
1-(2-Methylphenyl)-3-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)phenyl]urea;1-[4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)-2,6-ditritiophenyl]-3-(2-methyl-6-tritiophenyl)urea;2,2,2-trifluoroacetic acid
CID 161921251
3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1,1-bis(2,2,2-trifluoroethyl)urea;3-(7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)-1-(1,1,2,2,2-pentafluoroethyl)-1-(2,2,2-trifluoroethyl)urea
CID 162214244
tert-butyl N-[[2-[(6-fluoro-3-methyl-2-oxobenzimidazol-1-yl)methyl]-1-(4,4,4-trifluorobutyl)indol-5-yl]methyl]carbamate
CID 172279717
tert-butyl 3-acetamido-5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]indole-1-carboxylate;N-[5-[2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1H-indol-3-yl]acetamide
CID 175853754
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate
CID 175853796
tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide
CID 175853839
tert-butyl N-[2-[4-[4-[3-methyl-8-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
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tert-butyl (1S)-1-[3-[2-(methoxycarbonylamino)ethyl]indol-1-yl]-1H-isoquinoline-2-carboxylate
CID 139193676
6-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)-1H-benzimidazol-2-one;3-(2-hydroxy-2-methylpropyl)-6-[6-(trifluoromethyl)pyridin-3-yl]-1H-benzimidazol-2-one
CID 157302918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate (CID 145053207) is tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(/C=C/NC(=O)Nc2ccc(NC(=O)N/C=C/c3cn(C(=O)OC(C)(C)C)c4ccccc34)c(-c3ccc(NC(=O)N/C=C/c4cccc(C(F)(F)F)c4)c(NC(=O)N/C=C/c4cccc(C(F)(F)F)c4)c3)c2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate?
The InChIKey is MAITZRNIFHQTLK-FBEKTBDPSA-N. The full InChI is InChI=1S/C64H58F6N10O8/c1-61(2,3)87-59(85)79-37-42(47-17-7-9-19-53(47)79)27-31-73-55(81)75-46-22-24-50(76-56(82)74-32-28-43-38-80(60(86)88-62(4,5)6)54-20-10-8-18-48(43)54)49(36-46)41-21-23-51(77-57(83)71-29-25-39-13-11-15-44(33-39)63(65,66)67)52(35-41)78-58(84)72-30-26-40-14-12-16-45(34-40)64(68,69)70/h7-38H,1-6H3,(H2,71,77,83)(H2,72,78,84)(H2,73,75,81)(H2,74,76,82)/b29-25+,30-26+,31-27+,32-28+.
What are the key properties of tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate?
tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate has a molecular weight of 1209.22 g/mol, XLogP of 16.04, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-2-[[3-[3,4-bis[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]carbamoylamino]phenyl]-4-[[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]ethenyl]carbamoylamino]phenyl]carbamoylamino]ethenyl]indole-1-carboxylate is sourced from PubChem (CID 145053207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).