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113438-59-8 | 1H-Indole-5-carboxylic acid, 3-(cyanomethyl)-, methyl ester
CAS No: 113438-59-8 Catalog No: AG0008LK MDL No:MFCD09954797
Product Description
Catalog Number:
AG0008LK
Chemical Name:
1H-Indole-5-carboxylic acid, 3-(cyanomethyl)-, methyl ester
CAS Number:
113438-59-8
Molecular Formula:
C12H10N2O2
Molecular Weight:
214.2200
MDL Number:
MFCD09954797
IUPAC Name:
methyl 3-(cyanomethyl)-1H-indole-5-carboxylate
InChI:
InChI=1S/C12H10N2O2/c1-16-12(15)8-2-3-11-10(6-8)9(4-5-13)7-14-11/h2-3,6-7,14H,4H2,1H3
InChI Key:
VLFBRVZBFMLNAS-UHFFFAOYSA-N
SMILES:
N#CCc1c[nH]c2c1cc(cc2)C(=O)OC
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
214.224g/mol
Monoisotopic Mass:
214.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
65.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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