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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Related Compounds

7H-Benzimidazo(2,1-a)benz(de)isoquinolin-7-one
CID 90247
C.I. Pigment Orange 43
CID 78141
[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
CID 3243760
2-{2-[5-methyl-1-(pyridin-4-yl)-1H-benzimidazol-2-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 137700779
6-(Benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217064
4-[[3-(3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole-2-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 141740038
[1-(3-Methylphenyl)benzimidazol-5-yl]-(3-phenylpiperidin-1-yl)methanone
CID 71307812
Benzimidazo(2,1-b)benzo(lmn)(3,8)phenanthrolinecarbonitrile, 1,2,3,6-tetrahydro-2-(3-methoxypropyl)-1,3,6-trioxo-
CID 171188
Bisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione
CID 77892
7H,11H-Benz[de]imidazo[4',5':5,6]benzimidazo[2,1-a]isoquinoline-7,11-dione, 10,12-dihydro-
CID 682011
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]naphthalene-2-carboxamide
CID 25190509
Methylbenzyl methylbenzimidazole piperidinylmethanone
CID 56848967

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).