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

Formula:C35H28N4O7 Mutagenic:low Tumorigenic:low Reproductive Effective:high 3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)methyl]-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.
MolName3-(1H-indol-3-ylmethyl)-5-[(5-nitrofuran-2-yl)methyl]-4,6-dioxo-1-[4-[(E)-2-phenylethenyl]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
MolecularFormulaC35H28N4O7
Smiles[O-][N+](c1ccc(CN(C(C(C23)C(c4ccc(/C=C/c5ccccc5)cc4)NC3(Cc3c[nH]c4c3cccc4)C(O)=O)=O)C2=O)o1)=O
InChIInChI=1S/C35H28N4O7/c40-32-29-30(33(41)38(32)20-25-16-17-28(46-25)39(44)45)35(34(42)43,18-24-19-36-27-9-5-4-8-26(24)27)37-31(29)23-14-12-22(13-15-23)11-10-21-6-2-1-3-7-21/h1-17,19,29-31,36-37H,18,20H2,(H,42,43)
InChIKWEFBTMGCWGQPEQ-UHFFFAOYSA-N
TotalMolweight616.628
Molweight616.628
MonoisotopicMass616.195801
CLogP1.327
CLogS-6.95
H Acceptors11
H Donors3
TotalSurfaceArea446.36
Relative PSA0.28172
PolarSurfaceArea161.46
Druglikeness0.38533
Mutageniclow
Tumorigeniclow
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.43478
Fragments1
Non HAtoms46
NonCHAtoms11
Electronegative Atoms11
StereoCenters4
Rotatable Bond9
Rings Closures7
Small Rings7
Aromatic Rings5
Aromatic Atoms26
Sp3Atoms9
Symmetricatoms4
Amides1
Amines1
AlkylAmines1
Aromatic Nitrogens1
BasicNitrogens1
AcidicOxygens2
StereoConunknown chirality

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