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91957-27-6 | 3-(1-ETHYL-1H-INDOL-3-YL)-PROPIONIC ACID
CAS No: 91957-27-6 Catalog No: AG00GSTN MDL No:MFCD06589829
Product Description
Catalog Number:
AG00GSTN
Chemical Name:
3-(1-ETHYL-1H-INDOL-3-YL)-PROPIONIC ACID
CAS Number:
91957-27-6
Molecular Formula:
C13H15NO2
Molecular Weight:
217.2637
MDL Number:
MFCD06589829
IUPAC Name:
3-(1-ethylindol-3-yl)propanoic acid
InChI:
InChI=1S/C13H15NO2/c1-2-14-9-10(7-8-13(15)16)11-5-3-4-6-12(11)14/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChI Key:
SILYAVVCDYJNHK-UHFFFAOYSA-N
SMILES:
CCn1cc(c2c1cccc2)CCC(=O)O
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.11g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
217.268g/mol
Monoisotopic Mass:
217.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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