3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one

Formula:C27H22NO5Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one is not a drug-like molecule.

MolName	3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one
MolecularFormula	C27H22NO5Br
Smiles	OC(CC(/C=C/c(cc1)cc2c1OCO2)=O)(c(cc(cc1)Br)c1N1CCc2ccccc2)C1=O
InChI	InChI=1S/C27H22BrNO5/c28-20-8-10-23-22(15-20)27(32,26(31)29(23)13-12-18-4-2-1-3-5-18)16-21(30)9-6-19-7-11-24-25(14-19)34-17-33-24/h1-11,14-15,32H,12-13,16-17H2/t27-/m0/s1
InChIK	CRZHNKMOFIUKGX-MHZLTWQESA-N
TotalMolweight	520.378
Molweight	520.378
MonoisotopicMass	519.068135
CLogP	5.1074
CLogS	-6.561
H Acceptors	6
H Donors	1
TotalSurfaceArea	348.51
Relative PSA	0.17999
PolarSurfaceArea	76.07
Druglikeness	3.7236
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.52941
Fragments	1
Non HAtoms	34
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	1
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	8
Symmetricatoms	2
Amides	1
StereoCon	racemate

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1 - 3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one | 2 - 3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-3-hydroxy-1-(2-phenylethyl)indol-2-one

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