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MELK-IN-1 100mg

CAT: 0628-A12675-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A12675-100Size:100 mg
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CAS Number
2095596-44-2

Chemical Information

Melk-IN-1
CAS Number2095596-44-2
PubChem CID137248544
IUPAC Namemethyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-5-carboxylate
Molecular FormulaC31H33N5O4
Molecular Weight539.6
XLogP4.3
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity892
SMILES
CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=C(C=C5)C(=O)OC)O
InChI
InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-19-22(31(39)40-3)9-14-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
InChIKey
XIMRJNBUWJTLAL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Melk-IN-1
CAS: 2095596-44-2
CID: 137248544
Formula: C31H33N5O4
MW: 539.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.6
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass539.25325455
Monoisotopic Mass539.25325455
Topological Polar Surface Area101 Ų
Heavy Atom Count40
Formal Charge0
Complexity892
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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