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BI-847325 1mg

CAT: 0628-A15762-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A15762-1Size:1 mg
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CAS Number
1207293-36-4

Chemical Information

(Z)-3-(3-(((4-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide
CAS Number1207293-36-4
PubChem CID135567102
IUPAC Name3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-6-yl]-N-ethylprop-2-ynamide
Molecular FormulaC29H28N4O2
Molecular Weight464.6
XLogP5.3
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity798
SMILES
CCNC(=O)C#CC1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN(C)C)C4=CC=CC=C4
InChI
InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,32,35H,4,19H2,1-3H3,(H,30,34)
InChIKey
OCUQMWSIGPQEMX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (Z)-3-(3-(((4-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide
CAS: 1207293-36-4
CID: 135567102
Formula: C29H28N4O2
MW: 464.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.6
XLogP35.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass464.22122615
Monoisotopic Mass464.22122615
Topological Polar Surface Area80.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity798
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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