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

Formula:C36H30N4O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is not a drug-like molecule.
MolName3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(pyridin-2-ylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC36H30N4O4
SmilesOC(C(Cc1c[nH]c2c1cccc2)(C(C1C(N2Cc3ncccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C36H30N4O4/c41-33-30-31(34(42)40(33)22-27-10-6-7-19-37-27)36(35(43)44,20-26-21-38-29-12-5-4-11-28(26)29)39-32(30)25-17-15-24(16-18-25)14-13-23-8-2-1-3-9-23/h1-19,21,30-32,38-39H,20,22H2,(H,43,44)
InChIKCNIMWVZUJPAJSB-UHFFFAOYSA-N
TotalMolweight582.658
Molweight582.658
MonoisotopicMass582.226706
CLogP1.7616
CLogS-5.512
H Acceptors8
H Donors3
TotalSurfaceArea431.76
Relative PSA0.21352
PolarSurfaceArea115.39
Druglikeness3.6276
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.43182
Fragments1
Non HAtoms44
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond8
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms8
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens2
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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