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CRA-026440 hydrochloride

CAT: 0127-BUP12038-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12038-01Size:5 mg
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CAS Number
847459-98-7
Synonyms
CRA-026440 hydrochloride (847460-34-8 Free base)
Purity
=98%
Smiles
Cl.CN(C)CCOc1ccc2[nH]c(cc2c1)C(=O)NCC#Cc1ccc(cc1)C(=O)NO

Chemical Information

CRA-026440 (hydrochloride)
CAS Number847459-98-7
PubChem CID11619469
IUPAC Name5-[2-(dimethylamino)ethoxy]-N-[3-[4-(hydroxycarbamoyl)phenyl]prop-2-ynyl]-1H-indole-2-carboxamide;hydrochloride
Molecular FormulaC23H25ClN4O4
Molecular Weight456.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity678
SMILES
CN(C)CCOC1=CC2=C(C=C1)NC(=C2)C(=O)NCC#CC3=CC=C(C=C3)C(=O)NO.Cl
InChI
InChI=1S/C23H24N4O4.ClH/c1-27(2)12-13-31-19-9-10-20-18(14-19)15-21(25-20)23(29)24-11-3-4-16-5-7-17(8-6-16)22(28)26-30;/h5-10,14-15,25,30H,11-13H2,1-2H3,(H,24,29)(H,26,28);1H
InChIKey
RAAUQWIBVCZNFH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CRA-026440 (hydrochloride)
CAS: 847459-98-7
CID: 11619469
Formula: C23H25ClN4O4
MW: 456.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass456.1564330
Monoisotopic Mass456.1564330
Topological Polar Surface Area107 Ų
Heavy Atom Count32
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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