3-[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid

Formula:C25H20N4O3 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.

MolName	3-[2-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid
MolecularFormula	C25H20N4O3
Smiles	N#C/C(/C(NCCc1c[nH]c2c1cccc2)=O)=C\c1cccn1-c1cccc(C(O)=O)c1
InChI	InChI=1S/C25H20N4O3/c26-15-19(24(30)27-11-10-18-16-28-23-9-2-1-8-22(18)23)14-21-7-4-12-29(21)20-6-3-5-17(13-20)25(31)32/h1-9,12-14,16,28H,10-11H2,(H,27,30)(H,31,32)
InChIK	SMACVEMOYPPOEI-UHFFFAOYSA-N
TotalMolweight	424.459
Molweight	424.459
MonoisotopicMass	424.153541
CLogP	2.8912
CLogS	-6.573
H Acceptors	7
H Donors	3
TotalSurfaceArea	333.4
Relative PSA	0.25513
PolarSurfaceArea	110.91
Druglikeness	-0.15675
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.5625
Fragments	1
Non HAtoms	32
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	3
Amides	1
Aromatic Nitrogens	2
AcidicOxygens	1
StereoCon

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