2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione

C114H123N9O12 — CID 158930691

IUPAC2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC2=Nc3cccc(C)c3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2c(C)cc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2ccc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2cccn2)=C(C)C1=O.CC1=C(C)C(=O)C(CCn2c(C)nc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCn2cnc3ccccc32)=C(C)C1=O
InChIInChI=1S/2C21H23NO2.C20H21NO2.C19H20N2O2.C18H18N2O2.C15H18N2O2/c1-12-7-5-10-19-18(12)11-16(22-19)8-6-9-17-15(4)20(23)13(2)14(3)21(17)24;1-13-12-17-8-5-6-10-19(17)22(13)11-7-9-18-16(4)20(23)14(2)15(3)21(18)24;1-13-14(2)20(23)17(15(3)19(13)22)8-6-11-21-12-10-16-7-4-5-9-18(16)21;1-11-12(2)19(23)15(13(3)18(11)22)9-10-21-14(4)20-16-7-5-6-8-17(16)21;1-11-12(2)18(22)14(13(3)17(11)21)8-9-20-10-19-15-6-4-5-7-16(15)20;1-10-11(2)15(19)13(12(3)14(10)18)6-4-8-17-9-5-7-16-17/h5,7,10H,6,8-9,11H2,1-4H3;5-6,8,10,12H,7,9,11H2,1-4H3;4-5,7,9-10,12H,6,8,11H2,1-3H3;5-8H,9-10H2,1-4H3;4-7,10H,8-9H2,1-3H3;5,7,9H,4,6,8H2,1-3H3
InChIKeyJIZZLRCQAWQUJH-UHFFFAOYSA-N
MW1811.29 g/mol
LogP22.60
Rot. Bonds22

About 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione

2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 158930691) has the molecular formula C114H123N9O12 and a molecular weight of 1811.29 g/mol. Its IUPAC name is 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID158930691
Molecular FormulaC114H123N9O12
Molecular Weight1811.29 g/mol
Exact Mass1809.93
IUPAC Name2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC2=Nc3cccc(C)c3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2c(C)cc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2ccc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2cccn2)=C(C)C1=O.CC1=C(C)C(=O)C(CCn2c(C)nc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCn2cnc3ccccc32)=C(C)C1=O
InChIInChI=1S/2C21H23NO2.C20H21NO2.C19H20N2O2.C18H18N2O2.C15H18N2O2/c1-12-7-5-10-19-18(12)11-16(22-19)8-6-9-17-15(4)20(23)13(2)14(3)21(17)24;1-13-12-17-8-5-6-10-19(17)22(13)11-7-9-18-16(4)20(23)14(2)15(3)21(18)24;1-13-14(2)20(23)17(15(3)19(13)22)8-6-11-21-12-10-16-7-4-5-9-18(16)21;1-11-12(2)19(23)15(13(3)18(11)22)9-10-21-14(4)20-16-7-5-6-8-17(16)21;1-11-12(2)18(22)14(13(3)17(11)21)8-9-20-10-19-15-6-4-5-7-16(15)20;1-10-11(2)15(19)13(12(3)14(10)18)6-4-8-17-9-5-7-16-17/h5,7,10H,6,8-9,11H2,1-4H3;5-6,8,10,12H,7,9,11H2,1-4H3;4-5,7,9-10,12H,6,8,11H2,1-3H3;5-8H,9-10H2,1-4H3;4-7,10H,8-9H2,1-3H3;5,7,9H,4,6,8H2,1-3H3
InChIKeyJIZZLRCQAWQUJH-UHFFFAOYSA-N
XLogP22.60
TPSA280.52 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001811.29
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione (CID 158930691) is 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC2=Nc3cccc(C)c3C2)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2c(C)cc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2ccc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCCn2cccn2)=C(C)C1=O.CC1=C(C)C(=O)C(CCn2c(C)nc3ccccc32)=C(C)C1=O.CC1=C(C)C(=O)C(CCn2cnc3ccccc32)=C(C)C1=O.
What is the InChIKey of 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JIZZLRCQAWQUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23NO2.C20H21NO2.C19H20N2O2.C18H18N2O2.C15H18N2O2/c1-12-7-5-10-19-18(12)11-16(22-19)8-6-9-17-15(4)20(23)13(2)14(3)21(17)24;1-13-12-17-8-5-6-10-19(17)22(13)11-7-9-18-16(4)20(23)14(2)15(3)21(18)24;1-13-14(2)20(23)17(15(3)19(13)22)8-6-11-21-12-10-16-7-4-5-9-18(16)21;1-11-12(2)19(23)15(13(3)18(11)22)9-10-21-14(4)20-16-7-5-6-8-17(16)21;1-11-12(2)18(22)14(13(3)17(11)21)8-9-20-10-19-15-6-4-5-7-16(15)20;1-10-11(2)15(19)13(12(3)14(10)18)6-4-8-17-9-5-7-16-17/h5,7,10H,6,8-9,11H2,1-4H3;5-6,8,10,12H,7,9,11H2,1-4H3;4-5,7,9-10,12H,6,8,11H2,1-3H3;5-8H,9-10H2,1-4H3;4-7,10H,8-9H2,1-3H3;5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione?
2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 1811.29 g/mol, XLogP of 22.60, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzimidazol-1-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3-indol-1-ylpropyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[2-(2-methylbenzimidazol-1-yl)ethyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(2-methylindol-1-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(4-methyl-3H-indol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3-pyrazol-1-ylpropyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 158930691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).