2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione

C28H21N3O2 — CID 155545457

IUPAC2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccccc1
InChIInChI=1S/C28H21N3O2/c1-18-13-14-24-23(17-18)29-25(31(24)20-9-3-2-4-10-20)15-16-30-27(32)21-11-5-7-19-8-6-12-22(26(19)21)28(30)33/h2-14,17H,15-16H2,1H3
InChIKeyMYPRVDDZSMRTDC-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.33
Rot. Bonds4

About 2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 155545457) has the molecular formula C28H21N3O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID155545457
Molecular FormulaC28H21N3O2
Molecular Weight431.50 g/mol
Exact Mass431.16
IUPAC Name2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccccc1
InChIInChI=1S/C28H21N3O2/c1-18-13-14-24-23(17-18)29-25(31(24)20-9-3-2-4-10-20)15-16-30-27(32)21-11-5-7-19-8-6-12-22(26(19)21)28(30)33/h2-14,17H,15-16H2,1H3
InChIKeyMYPRVDDZSMRTDC-UHFFFAOYSA-N
XLogP5.33
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione (CID 155545457) is 2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione is Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccccc1.
What is the InChIKey of 2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is MYPRVDDZSMRTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O2/c1-18-13-14-24-23(17-18)29-25(31(24)20-9-3-2-4-10-20)15-16-30-27(32)21-11-5-7-19-8-6-12-22(26(19)21)28(30)33/h2-14,17H,15-16H2,1H3.
What are the key properties of 2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 431.50 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-1-phenylbenzimidazol-2-yl)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155545457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).