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2-[4-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

Formula:C36H29N3O3Cl2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[4-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione is not a drug-like molecule.
MolName2-[4-[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
MolecularFormulaC36H29N3O3Cl2
SmilesO=C(CCCN(C(c1c2c3cccc2ccc1)=O)C3=O)N(C(C1CCC2)c(cc3)ccc3Cl)N=C1/C2=C/c(cc1)ccc1Cl
InChIInChI=1S/C36H29Cl2N3O3/c37-26-16-12-22(13-17-26)21-25-7-3-10-30-33(25)39-41(34(30)24-14-18-27(38)19-15-24)31(42)11-4-20-40-35(43)28-8-1-5-23-6-2-9-29(32(23)28)36(40)44/h1-2,5-6,8-9,12-19,21,30,34H,3-4,7,10-11,20H2
InChIKBEEAFJREDRCQLC-UHFFFAOYSA-N
TotalMolweight622.55
Molweight622.55
MonoisotopicMass621.158596
CLogP8.1506
CLogS-8.961
H Acceptors6
TotalSurfaceArea446.81
Relative PSA0.1292
PolarSurfaceArea70.05
Druglikeness2.8028
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritantnone
Nasty Functions
Shape Index0.45455
Fragments1
Non HAtoms44
NonCHAtoms8
Electronegative Atoms8
StereoCenters2
Rotatable Bond6
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms8
Symmetricatoms10
Amides1
StereoConunknown chirality

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