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Home > Indoles and Oxindole > 185534-87-6
185534-87-6 | 2-Hexenoic acid, 3-[1-(1-propylbutyl)-1H-indol-5-yl]-, (E)-
CAS No: 185534-87-6 Catalog No: AG007TAK MDL No:
Product Description
Catalog Number:
AG007TAK
Chemical Name:
2-Hexenoic acid, 3-[1-(1-propylbutyl)-1H-indol-5-yl]-, (E)-
CAS Number:
185534-87-6
Molecular Formula:
C21H29NO2
Molecular Weight:
327.4605
IUPAC Name:
3-(1-heptan-4-ylindol-5-yl)hex-2-enoic acid
InChI:
InChI=1S/C21H29NO2/c1-4-7-16(15-21(23)24)17-10-11-20-18(14-17)12-13-22(20)19(8-5-2)9-6-3/h10-15,19H,4-9H2,1-3H3,(H,23,24)
InChI Key:
TZBDVUUQDWDKFD-UHFFFAOYSA-N
SMILES:
CCC/C(=C\C(=O)O)/c1ccc2c(c1)ccn2C(CCC)CCC
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
327.22g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
327.468g/mol
Monoisotopic Mass:
327.22g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6
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