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1,3-diethyl 2-acetamido-2-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}propanedioate

1,3-diethyl 2-acetamido-2-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}propanedioate

CAS: 211179-97-4

Formula: C17H21N3O5

SMILES: CCOC(=O)C(CC1=CNC2=NC=CC=C12)(NC(C)=O)C(=O)OCC

IUPAC: 1,3-diethyl 2-acetamido-2-({1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)propanedioate

InChI: InChI=1S/C17H21N3O5/c1-4-24-15(22)17(20-11(3)21,16(23)25-5-2)9-12-10-19-14-13(12)7-6-8-18-14/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)(H,20,21)

Composition: C (58.78%), H (6.09%), N (12.10%), O (23.03%)

Molar Mass: 347.371

Atom Count: 46

Heavy Atom Count: 25

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 347.148120788
Formal Charge 0
FSP3 0.41
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 2
InChIKey CWXWWNREJHXTSJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 88.68
Topological Polar Surface Area 110.38
Polarizability 35.18
Ring Count 2
Rotatable Bond Count 9

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95% <5 Days 211179-97-4 $69.36-$771.73$69.36$102.14$235.81$771.73
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