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Aspidostomide D

CAT: 0926-KPC04663-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-KPC04663-02Size:10 mg
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CAS Number
1610046-63-3
Smiles
COC1=C (C=C (C=C1) C (=O) C (NC (=O) C2=CC3=C (N2) C=CC (=C3Br) Br) OC) Br
Molecular Formula
C19H15Br3N2O4
Molecular Weight
575 g/mol
Controlled
No

Chemical Information

Aspidostomide D
CAS Number1610046-63-3
PubChem CID101879275
IUPAC Name4,5-dibromo-N-[2-(3-bromo-4-methoxyphenyl)-1-methoxy-2-oxoethyl]-1H-indole-2-carboxamide
Molecular FormulaC19H15Br3N2O4
Molecular Weight575.0
XLogP5.1
Topological Polar Surface Area80.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity581
SMILES
COC1=C(C=C(C=C1)C(=O)C(NC(=O)C2=CC3=C(N2)C=CC(=C3Br)Br)OC)Br
InChI
InChI=1S/C19H15Br3N2O4/c1-27-15-6-3-9(7-12(15)21)17(25)19(28-2)24-18(26)14-8-10-13(23-14)5-4-11(20)16(10)22/h3-8,19,23H,1-2H3,(H,24,26)
InChIKey
VOUXYSZYQVOHIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aspidostomide D
CAS: 1610046-63-3
CID: 101879275
Formula: C19H15Br3N2O4
MW: 575.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.0
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass573.85615
Monoisotopic Mass571.85819
Topological Polar Surface Area80.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity581
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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