(5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate

C25H18N2OSe — CID 172557894

IUPAC(5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate
SMILESCC1(C[Se]C#N)C(=O)n2c(c(-c3ccccc3)c3ccccc32)-c2ccccc21
InChIInChI=1S/C25H18N2OSe/c1-25(15-29-16-26)20-13-7-5-11-18(20)23-22(17-9-3-2-4-10-17)19-12-6-8-14-21(19)27(23)24(25)28/h2-14H,15H2,1H3
InChIKeyWWUZGCPPMUVVAJ-UHFFFAOYSA-N
MW441.39 g/mol
LogP5.49
Rot. Bonds3

About (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate

(5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate (PubChem CID 172557894) has the molecular formula C25H18N2OSe and a molecular weight of 441.39 g/mol. Its IUPAC name is (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate.

Molecular Properties

Compound Name(5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate
PubChem CID172557894
Molecular FormulaC25H18N2OSe
Molecular Weight441.39 g/mol
Exact Mass442.06
IUPAC Name(5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate
SMILESCC1(C[Se]C#N)C(=O)n2c(c(-c3ccccc3)c3ccccc32)-c2ccccc21
InChIInChI=1S/C25H18N2OSe/c1-25(15-29-16-26)20-13-7-5-11-18(20)23-22(17-9-3-2-4-10-17)19-12-6-8-14-21(19)27(23)24(25)28/h2-14H,15H2,1H3
InChIKeyWWUZGCPPMUVVAJ-UHFFFAOYSA-N
XLogP5.49
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.39
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(2S)-2-hydroxybutyl]-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
CID 166447259
(5-methyl-6-oxoindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate
CID 172557886
(5R)-5-(2-hydroxy-2-methylpropyl)-5-methyl-10-nitro-12-phenylindolo[2,1-a]isoquinolin-6-one
CID 166447255
(5R)-5-(2-hydroxy-2-methylpropyl)-10-iodo-5-methyl-12-phenylindolo[2,1-a]isoquinolin-6-one
CID 166447258
(5S)-12-ethyl-5-methyl-5-(trifluoromethylsulfanylmethyl)indolo[2,1-a]isoquinolin-6-one
CID 166447926
2-(10,10-dimethylindeno[1,2-b]indol-5-yl)benzene-1,3-dicarbonitrile
CID 145009985
[(5R)-5-methyl-6-oxobenzimidazolo[2,1-a]isoquinolin-5-yl]methyl thiocyanate
CID 164675633
10,10-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[1,2-b]indole
CID 129194138
10,10-dimethyl-5-pyrimidin-2-ylindeno[1,2-b]indole
CID 121298587
9-(4,6-diphenylpyrimidin-2-yl)-18,18,21,21-tetramethyl-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635582
2,3-bis(7,7-dimethylindeno[1,2-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166572299
5-(3-chloro-5-methylphenyl)-10,10-dimethylindeno[1,2-b]indole
CID 164771283

Frequently Asked Questions

What is the IUPAC name of (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate?
The IUPAC name of (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate (CID 172557894) is (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate.
What is the SMILES notation for (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate?
The canonical SMILES for (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate is CC1(C[Se]C#N)C(=O)n2c(c(-c3ccccc3)c3ccccc32)-c2ccccc21.
What is the InChIKey of (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate?
The InChIKey is WWUZGCPPMUVVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2OSe/c1-25(15-29-16-26)20-13-7-5-11-18(20)23-22(17-9-3-2-4-10-17)19-12-6-8-14-21(19)27(23)24(25)28/h2-14H,15H2,1H3.
What are the key properties of (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate?
(5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate has a molecular weight of 441.39 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-6-oxo-12-phenylindolo[2,1-a]isoquinolin-5-yl)methyl selenocyanate is sourced from PubChem (CID 172557894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).