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Home > Indoles and Oxindole > 114560-48-4
114560-48-4 | 1H-Indole-4,7-dione, 5-(1-aziridinyl)-3-(hydroxymethyl)-2-[(1E)-3-hydroxy-1-propen-1-yl]-1-methyl-
CAS No: 114560-48-4 Catalog No: AG000EO2 MDL No:
Product Description
Catalog Number:
AG000EO2
Chemical Name:
1H-Indole-4,7-dione, 5-(1-aziridinyl)-3-(hydroxymethyl)-2-[(1E)-3-hydroxy-1-propen-1-yl]-1-methyl-
CAS Number:
114560-48-4
Molecular Formula:
C15H16N2O4
Molecular Weight:
288.2985
IUPAC Name:
5-(aziridin-1-yl)-3-(hydroxymethyl)-2-[(E)-3-hydroxyprop-1-enyl]-1-methylindole-4,7-dione
InChI:
InChI=1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+
InChI Key:
MXPOCMVWFLDDLZ-NSCUHMNNSA-N
SMILES:
OC/C=C/c1n(C)c2c(c1CO)C(=O)C(=CC2=O)N1CC1
UNII:
H464ZO600O
NSC Number:
382459
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
288.111g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
288.303g/mol
Monoisotopic Mass:
288.111g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
82.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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