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5-(2-anilinoethyl)-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:C38H34N4O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 5-(2-anilinoethyl)-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-(2-anilinoethyl)-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
MolecularFormulaC38H34N4O4
SmilesOC(C(Cc1c[nH]c2c1cccc2)(C(C1C(N2CCNc3ccccc3)=O)C2=O)NC1c1ccc(/C=C/c2ccccc2)cc1)=O
InChIInChI=1S/C38H34N4O4/c43-35-32-33(36(44)42(35)22-21-39-29-11-5-2-6-12-29)38(37(45)46,23-28-24-40-31-14-8-7-13-30(28)31)41-34(32)27-19-17-26(18-20-27)16-15-25-9-3-1-4-10-25/h1-20,24,32-34,39-41H,21-23H2,(H,45,46)
InChIKUDCHKEUCSYBEKO-UHFFFAOYSA-N
TotalMolweight610.712
Molweight610.712
MonoisotopicMass610.258006
CLogP2.4324
CLogS-6.252
H Acceptors8
H Donors4
TotalSurfaceArea458.22
Relative PSA0.20226
PolarSurfaceArea114.53
Druglikeness4.211
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
Sp3Atoms9
Symmetricatoms6
Amides1
Amines2
AlkylAmines1
Aromatic Amines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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