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

Formula:C36H35N3O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-cyclohexyl-3-(1H-indol-3-ylmethyl)-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.
MolName5-cyclohexyl-3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC36H35N3O4
SmilesOC(C(Cc1c[nH]c2c1cccc2)(C(C1C(N2C3CCCCC3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C36H35N3O4/c40-33-30-31(34(41)39(33)27-11-5-2-6-12-27)36(35(42)43,21-26-22-37-29-14-8-7-13-28(26)29)38-32(30)25-19-17-24(18-20-25)16-15-23-9-3-1-4-10-23/h1,3-4,7-10,13-20,22,27,30-32,37-38H,2,5-6,11-12,21H2,(H,42,43)
InChIKJNUPAJHSIVMSTQ-UHFFFAOYSA-N
TotalMolweight573.691
Molweight573.691
MonoisotopicMass573.262757
CLogP2.8461
CLogS-6.534
H Acceptors7
H Donors3
TotalSurfaceArea427.28
Relative PSA0.19009
PolarSurfaceArea102.5
Druglikeness-2.8667
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.44186
Fragments1
Non HAtoms43
NonCHAtoms7
Electronegative Atoms7
StereoCenters4
Rotatable Bond7
Rings Closures7
Small Rings7
Aromatic Rings4
Aromatic Atoms21
Sp3Atoms13
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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