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126759-59-9 | 1H-Indole-5-carboxylic acid, 1-acetyl-, methyl ester
CAS No: 126759-59-9 Catalog No: AG000T70 MDL No:
Product Description
Catalog Number:
AG000T70
Chemical Name:
1H-Indole-5-carboxylic acid, 1-acetyl-, methyl ester
CAS Number:
126759-59-9
Molecular Formula:
C12H11NO3
Molecular Weight:
217.2206
IUPAC Name:
methyl 1-acetylindole-5-carboxylate
InChI:
InChI=1S/C12H11NO3/c1-8(14)13-6-5-9-7-10(12(15)16-2)3-4-11(9)13/h3-7H,1-2H3
InChI Key:
CRYNXSAFRMRFFN-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc2c(c1)ccn2C(=O)C
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.224g/mol
Monoisotopic Mass:
217.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
48.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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