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115092-80-3 | 1H-Indole-5-carboxylic acid, 3-(4-chloro-1-oxobutyl)-, methyl ester
CAS No: 115092-80-3 Catalog No: AG000FWD MDL No:
Product Description
Catalog Number:
AG000FWD
Chemical Name:
1H-Indole-5-carboxylic acid, 3-(4-chloro-1-oxobutyl)-, methyl ester
CAS Number:
115092-80-3
Molecular Formula:
C14H14ClNO3
Molecular Weight:
279.7189
IUPAC Name:
methyl 3-(4-chlorobutanoyl)-1H-indole-5-carboxylate
InChI:
InChI=1S/C14H14ClNO3/c1-19-14(18)9-4-5-12-10(7-9)11(8-16-12)13(17)3-2-6-15/h4-5,7-8,16H,2-3,6H2,1H3
InChI Key:
IXUZICWALVWOSZ-UHFFFAOYSA-N
SMILES:
ClCCCC(=O)c1c[nH]c2c1cc(cc2)C(=O)OC
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.066g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.72g/mol
Monoisotopic Mass:
279.066g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
59.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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