3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-bromo-3-hydroxyindol-2-one

Formula:C26H20NO5Br Mutagenic:none Tumorigenic:none Reproductive Effective:high 3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-bromo-3-hydroxyindol-2-one is not a drug-like molecule.

MolName	3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-bromo-3-hydroxyindol-2-one
MolecularFormula	C26H20NO5Br
Smiles	OC(CC(/C=C/c(cc1)cc2c1OCO2)=O)(c(cc(cc1)Br)c1N1Cc2ccccc2)C1=O
InChI	InChI=1S/C26H20BrNO5/c27-19-8-10-22-21(13-19)26(31,25(30)28(22)15-18-4-2-1-3-5-18)14-20(29)9-6-17-7-11-23-24(12-17)33-16-32-23/h1-13,31H,14-16H2/t26-/m0/s1
InChIK	LCPHEORUANSANF-SANMLTNESA-N
TotalMolweight	506.351
Molweight	506.351
MonoisotopicMass	505.052485
CLogP	4.6773
CLogS	-6.449
H Acceptors	6
H Donors	1
TotalSurfaceArea	334.75
Relative PSA	0.18739
PolarSurfaceArea	76.07
Druglikeness	3.4832
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.51515
Fragments	1
Non HAtoms	33
NonCHAtoms	7
Electronegative Atoms	7
StereoCenters	1
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	7
Symmetricatoms	2
Amides	1
StereoCon	racemate

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1 - 3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-bromo-3-hydroxyindol-2-one | 2 - 3-[(E)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-1-benzyl-5-bromo-3-hydroxyindol-2-one

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