Menu

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

Formula:C38H33N3O5 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(1H-indol-3-ylmethyl)-4,6-dioxo-5-(2-phenoxyethyl)-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)-4,6-dioxo-5-(2-phenoxyethyl)-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC38H33N3O5
SmilesOC(C(Cc1c[nH]c2c1cccc2)(C(C1C(N2CCOc3ccccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C38H33N3O5/c42-35-32-33(36(43)41(35)21-22-46-29-11-5-2-6-12-29)38(37(44)45,23-28-24-39-31-14-8-7-13-30(28)31)40-34(32)27-19-17-26(18-20-27)16-15-25-9-3-1-4-10-25/h1-20,24,32-34,39-40H,21-23H2,(H,44,45)
InChIKJMQWLULWMDWGHG-UHFFFAOYSA-N
TotalMolweight611.696
Molweight611.696
MonoisotopicMass611.242022
CLogP2.7154
CLogS-6.21
H Acceptors8
H Donors3
TotalSurfaceArea456.76
Relative PSA0.19971
PolarSurfaceArea111.73
Druglikeness3.9966
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.45652
Fragments1
Non HAtoms46
NonCHAtoms8
Electronegative Atoms8
StereoCenters4
Rotatable Bond10
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms27
Sp3Atoms10
Symmetricatoms6
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments