2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione

C22H17N3O2 — CID 155546988

IUPAC2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc2nc(CCN3C(=O)c4cccc5cccc(c45)C3=O)[nH]c2c1
InChIInChI=1S/C22H17N3O2/c1-13-8-9-17-18(12-13)24-19(23-17)10-11-25-21(26)15-6-2-4-14-5-3-7-16(20(14)15)22(25)27/h2-9,12H,10-11H2,1H3,(H,23,24)
InChIKeyUHXXTHJJNBNORG-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.86
Rot. Bonds3

About 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 155546988) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID155546988
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc2nc(CCN3C(=O)c4cccc5cccc(c45)C3=O)[nH]c2c1
InChIInChI=1S/C22H17N3O2/c1-13-8-9-17-18(12-13)24-19(23-17)10-11-25-21(26)15-6-2-4-14-5-3-7-16(20(14)15)22(25)27/h2-9,12H,10-11H2,1H3,(H,23,24)
InChIKeyUHXXTHJJNBNORG-UHFFFAOYSA-N
XLogP3.86
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione (CID 155546988) is 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione is Cc1ccc2nc(CCN3C(=O)c4cccc5cccc(c45)C3=O)[nH]c2c1.
What is the InChIKey of 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is UHXXTHJJNBNORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-13-8-9-17-18(12-13)24-19(23-17)10-11-25-21(26)15-6-2-4-14-5-3-7-16(20(14)15)22(25)27/h2-9,12H,10-11H2,1H3,(H,23,24).
What are the key properties of 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 355.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155546988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).