2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C58H43N9O8 — CID 118185106

IUPAC2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCOCC1=Nc2ccccc2C1c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(CO)nc7ccccc76)cc(-n6c(COC)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(COC)nc3ccccc32)c1
InChIInChI=1S/C58H43N9O8/c1-73-29-47-54(38-12-4-5-13-43(38)59-47)32-20-33(64-49-18-10-7-15-45(49)61-52(64)30-74-2)22-34(21-32)66-55(69)39-26-41-42(27-40(39)56(66)70)58(72)67(57(41)71)37-24-35(63-48-17-9-6-14-44(48)60-51(63)28-68)23-36(25-37)65-50-19-11-8-16-46(50)62-53(65)31-75-3/h4-27,54,68H,28-31H2,1-3H3
InChIKeyZELXXBZTIOYMLH-UHFFFAOYSA-N
MW994.04 g/mol
LogP7.56
Rot. Bonds13

About 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 118185106) has the molecular formula C58H43N9O8 and a molecular weight of 994.04 g/mol. Its IUPAC name is 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID118185106
Molecular FormulaC58H43N9O8
Molecular Weight994.04 g/mol
Exact Mass993.32
IUPAC Name2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCOCC1=Nc2ccccc2C1c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(CO)nc7ccccc76)cc(-n6c(COC)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(COC)nc3ccccc32)c1
InChIInChI=1S/C58H43N9O8/c1-73-29-47-54(38-12-4-5-13-43(38)59-47)32-20-33(64-49-18-10-7-15-45(49)61-52(64)30-74-2)22-34(21-32)66-55(69)39-26-41-42(27-40(39)56(66)70)58(72)67(57(41)71)37-24-35(63-48-17-9-6-14-44(48)60-51(63)28-68)23-36(25-37)65-50-19-11-8-16-46(50)62-53(65)31-75-3/h4-27,54,68H,28-31H2,1-3H3
InChIKeyZELXXBZTIOYMLH-UHFFFAOYSA-N
XLogP7.56
TPSA191.88 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.04
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 118185106) is 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is COCC1=Nc2ccccc2C1c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(CO)nc7ccccc76)cc(-n6c(COC)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(COC)nc3ccccc32)c1.
What is the InChIKey of 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is ZELXXBZTIOYMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43N9O8/c1-73-29-47-54(38-12-4-5-13-43(38)59-47)32-20-33(64-49-18-10-7-15-45(49)61-52(64)30-74-2)22-34(21-32)66-55(69)39-26-41-42(27-40(39)56(66)70)58(72)67(57(41)71)37-24-35(63-48-17-9-6-14-44(48)60-51(63)28-68)23-36(25-37)65-50-19-11-8-16-46(50)62-53(65)31-75-3/h4-27,54,68H,28-31H2,1-3H3.
What are the key properties of 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 994.04 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(hydroxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)benzimidazol-1-yl]phenyl]-6-[3-[2-(methoxymethyl)benzimidazol-1-yl]-5-[2-(methoxymethyl)-3H-indol-3-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 118185106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).