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

Formula:C37H32N4O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-(2-pyridin-2-ylethyl)-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-(2-pyridin-2-ylethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC37H32N4O4
SmilesOC(C(Cc1c[nH]c2c1cccc2)(C(C1C(N2CCc3ncccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C37H32N4O4/c42-34-31-32(35(43)41(34)21-19-28-10-6-7-20-38-28)37(36(44)45,22-27-23-39-30-12-5-4-11-29(27)30)40-33(31)26-17-15-25(16-18-26)14-13-24-8-2-1-3-9-24/h1-18,20,23,31-33,39-40H,19,21-22H2,(H,44,45)
InChIKMESRHJTYZPERFE-UHFFFAOYSA-N
TotalMolweight596.685
Molweight596.685
MonoisotopicMass596.242356
CLogP2.1917
CLogS-5.624
H Acceptors8
H Donors3
TotalSurfaceArea445.52
Relative PSA0.20693
PolarSurfaceArea115.39
Druglikeness3.8776
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.44444
Fragments1
Non HAtoms45
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens2
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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