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

Formula:C33H27N3O4 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(1H-indol-3-ylmethyl)-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-5-prop-2-ynyl-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-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC33H27N3O4
SmilesC#CCN(C(C(C12)C(c3ccc(/C=C/c4ccccc4)cc3)NC2(Cc2c[nH]c3c2cccc3)C(O)=O)=O)C1=O
InChIInChI=1S/C33H27N3O4/c1-2-18-36-30(37)27-28(31(36)38)33(32(39)40,19-24-20-34-26-11-7-6-10-25(24)26)35-29(27)23-16-14-22(15-17-23)13-12-21-8-4-3-5-9-21/h1,3-17,20,27-29,34-35H,18-19H2,(H,39,40)
InChIKSZAPTMRJQSLYAD-UHFFFAOYSA-N
TotalMolweight529.594
Molweight529.594
MonoisotopicMass529.200157
CLogP1.3176
CLogS-5.584
H Acceptors7
H Donors3
TotalSurfaceArea397.05
Relative PSA0.20456
PolarSurfaceArea102.5
Druglikeness3.6746
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functions
Shape Index0.475
Fragments1
Non HAtoms40
NonCHAtoms7
Electronegative Atoms7
StereoCenters4
Rotatable Bond7
Rings Closures6
Small Rings6
Aromatic Rings4
Aromatic Atoms21
Sp3Atoms8
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens1
StereoConunknown chirality

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