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1654-32-6 | Propanedioic acid, 2-(acetylamino)-2-[(7-nitro-1H-indol-3-yl)methyl]-, 1,3-diethyl ester
CAS No: 1654-32-6 Catalog No: AG001W5E MDL No:
Product Description
Catalog Number:
AG001W5E
Chemical Name:
Propanedioic acid, 2-(acetylamino)-2-[(7-nitro-1H-indol-3-yl)methyl]-, 1,3-diethyl ester
CAS Number:
1654-32-6
Molecular Formula:
C18H21N3O7
Molecular Weight:
391.3752
IUPAC Name:
diethyl 2-acetamido-2-[(7-nitro-1H-indol-3-yl)methyl]propanedioate
InChI:
InChI=1S/C18H21N3O7/c1-4-27-16(23)18(20-11(3)22,17(24)28-5-2)9-12-10-19-15-13(12)7-6-8-14(15)21(25)26/h6-8,10,19H,4-5,9H2,1-3H3,(H,20,22)
InChI Key:
GAHBNECEKSOZQD-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)OCC)(Cc1c[nH]c2c1cccc2[N+](=O)[O-])NC(=O)C
NSC Number:
74240
Properties
Complexity:
601
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.138g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
391.38g/mol
Monoisotopic Mass:
391.138g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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