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C24H21N4O3Br | Cheminformatics
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(E)-N-(4-bromophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide

Molecular Formula : C24H21N4O3Br | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
(E)-N-(4-bromophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide is a drug-like molecule.

MolName : (E)-N-(4-bromophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide

MolecularFormula : C24H21N4O3Br

Smiles : N#C/C(/C(Nc(cc1)ccc1Br)=O)=C\c1cn(CC(N2CCOCC2)=O)c2c1cccc2

InChI : InChI=1S/C24H21BrN4O3/c25-19-5-7-20(8-6-19)27-24(31)17(14-26)13-18-15-29(22-4-2-1-3-21(18)22)16-23(30)28-9-11-32-12-10-28/h1-8,13,15H,9-12,16H2,(H,27,31)

InChIK : HSKWVUOFXRFEKB-UHFFFAOYSA-N

TotalMolweight : 493.36

Molweight : 493.36

MonoisotopicMass : 492.079702

CLogP : 3.0546

CLogS : -3.969

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 344.43

Relative PSA : 0.20765

PolarSurfaceArea : 87.36

Druglikeness : -1.4166

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.5625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 6

Symmetricatoms : 4

Amides : 2

Aromatic Nitrogens : 1

StereoCon :

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1 - (E)-N-(4-bromophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
2 - (E)-N-(4-bromophenyl)-2-cyano-3-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]prop-2-enamide
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