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129822-48-6 | 1H-Indole-1-carboxylic acid, 5-chloro-, 1,1-dimethylethyl ester
CAS No: 129822-48-6 Catalog No: AG000TPJ MDL No:MFCD05865201
Product Description
Catalog Number:
AG000TPJ
Chemical Name:
1H-Indole-1-carboxylic acid, 5-chloro-, 1,1-dimethylethyl ester
CAS Number:
129822-48-6
Molecular Formula:
C13H14ClNO2
Molecular Weight:
251.7088
MDL Number:
MFCD05865201
IUPAC Name:
tert-butyl 5-chloroindole-1-carboxylate
InChI:
InChI=1S/C13H14ClNO2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,1-3H3
InChI Key:
GBBULIKZPZSTLA-UHFFFAOYSA-N
SMILES:
Clc1ccc2c(c1)ccn2C(=O)OC(C)(C)C
Properties
Complexity:
300
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.071g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.71g/mol
Monoisotopic Mass:
251.071g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
31.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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