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3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

Formula:C36H28N4O6 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-(1H-indol-3-ylmethyl)-5-(3-nitrophenyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC36H28N4O6
Smiles[O-][N+](c1cc(N(C(C(C23)C(c4ccc(/C=C/c5ccccc5)cc4)NC3(Cc3c[nH]c4c3cccc4)C(O)=O)=O)C2=O)ccc1)=O
InChIInChI=1S/C36H28N4O6/c41-33-30-31(34(42)39(33)26-9-6-10-27(19-26)40(45)46)36(35(43)44,20-25-21-37-29-12-5-4-11-28(25)29)38-32(30)24-17-15-23(16-18-24)14-13-22-7-2-1-3-8-22/h1-19,21,30-32,37-38H,20H2,(H,43,44)
InChIKQVZPYVYKGZMXDF-UHFFFAOYSA-N
TotalMolweight612.64
Molweight612.64
MonoisotopicMass612.200886
CLogP1.864
CLogS-7.265
H Acceptors10
H Donors3
TotalSurfaceArea442.91
Relative PSA0.25206
PolarSurfaceArea148.32
Druglikeness-2.477
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.41304
Fragments1
Non HAtoms46
NonCHAtoms10
Electronegative Atoms10
StereoCenters4
Rotatable Bond8
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms8
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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