1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone

C68H66N6O6 — CID 123720831

IUPAC1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C)[nH]c(C(c2cc3ccccc3o2)c2[nH]c(CCc3ccc(C(c4cc5ccccc5o4)c4[nH]c(C)c(C(=O)Cc5c[nH]c(C(c6cc7ccccc7o6)c6[nH]c(C)c(C(C)=O)c6C)c5)c4C)[nH]3)c(C(C)=O)c2C)c1C
InChIInChI=1S/C68H66N6O6/c1-11-48-34(2)65(70-38(48)6)64(58-32-46-20-14-17-23-55(46)80-58)68-37(5)61(42(10)76)49(74-68)26-24-47-25-27-50(73-47)62(56-30-44-18-12-15-21-53(44)78-56)67-36(4)60(40(8)72-67)52(77)29-43-28-51(69-33-43)63(57-31-45-19-13-16-22-54(45)79-57)66-35(3)59(41(9)75)39(7)71-66/h12-23,25,27-28,30-33,62-64,69-74H,11,24,26,29H2,1-10H3
InChIKeyVLAYWAFQBWFJMO-UHFFFAOYSA-N
MW1063.31 g/mol
LogP15.77
Rot. Bonds18

About 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone

1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 123720831) has the molecular formula C68H66N6O6 and a molecular weight of 1063.31 g/mol. Its IUPAC name is 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone
PubChem CID123720831
Molecular FormulaC68H66N6O6
Molecular Weight1063.31 g/mol
Exact Mass1062.50
IUPAC Name1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C)[nH]c(C(c2cc3ccccc3o2)c2[nH]c(CCc3ccc(C(c4cc5ccccc5o4)c4[nH]c(C)c(C(=O)Cc5c[nH]c(C(c6cc7ccccc7o6)c6[nH]c(C)c(C(C)=O)c6C)c5)c4C)[nH]3)c(C(C)=O)c2C)c1C
InChIInChI=1S/C68H66N6O6/c1-11-48-34(2)65(70-38(48)6)64(58-32-46-20-14-17-23-55(46)80-58)68-37(5)61(42(10)76)49(74-68)26-24-47-25-27-50(73-47)62(56-30-44-18-12-15-21-53(44)78-56)67-36(4)60(40(8)72-67)52(77)29-43-28-51(69-33-43)63(57-31-45-19-13-16-22-54(45)79-57)66-35(3)59(41(9)75)39(7)71-66/h12-23,25,27-28,30-33,62-64,69-74H,11,24,26,29H2,1-10H3
InChIKeyVLAYWAFQBWFJMO-UHFFFAOYSA-N
XLogP15.77
TPSA185.37 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.31
LogP ≤ 515.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone with MolForge

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Related Compounds

3-[1-benzofuran-2-yl(phenyl)methyl]-1H-indole
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2-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridine
CID 22951111
7-(1-benzofuran-2-yl)-1H-indole
CID 69984916
(2S)-2-(1-benzofuran-2-ylamino)-N-[(1S)-1-[4-(2-fluorophenyl)-1H-pyrrol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
CID 162276152
3-(2-benzyl-1-benzofuran-3-yl)-1H-indole
CID 70677163
3-[3-[5-[3-(1H-indol-3-yl)pentan-3-yl]furan-2-yl]pentan-3-yl]-1H-indole
CID 102214192
5,10-Diphenyl-15,20-di(4-pyridyl)-21-oxaporphyrin
CID 129713532
3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one
CID 139159866
3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
CID 139159867
5-[1-(1-benzofuran-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)ethyl]-1H-indole
CID 139228316
5-[1-(1-benzofuran-2-yl)-1-(1H-indol-5-yl)ethyl]-1H-indole
CID 139228317

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone (CID 123720831) is 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone is CCc1c(C)[nH]c(C(c2cc3ccccc3o2)c2[nH]c(CCc3ccc(C(c4cc5ccccc5o4)c4[nH]c(C)c(C(=O)Cc5c[nH]c(C(c6cc7ccccc7o6)c6[nH]c(C)c(C(C)=O)c6C)c5)c4C)[nH]3)c(C(C)=O)c2C)c1C.
What is the InChIKey of 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is VLAYWAFQBWFJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H66N6O6/c1-11-48-34(2)65(70-38(48)6)64(58-32-46-20-14-17-23-55(46)80-58)68-37(5)61(42(10)76)49(74-68)26-24-47-25-27-50(73-47)62(56-30-44-18-12-15-21-53(44)78-56)67-36(4)60(40(8)72-67)52(77)29-43-28-51(69-33-43)63(57-31-45-19-13-16-22-54(45)79-57)66-35(3)59(41(9)75)39(7)71-66/h12-23,25,27-28,30-33,62-64,69-74H,11,24,26,29H2,1-10H3.
What are the key properties of 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone?
1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 1063.31 g/mol, XLogP of 15.77, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 123720831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).