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Home > Indoles and Oxindole > 721406-44-6
721406-44-6 | 2-{[2-oxo-3-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)propyl]sulfanyl}benzoic acid
CAS No: 721406-44-6 Catalog No: AG019HO4 MDL No:MFCD06660485
Product Description
Catalog Number:
AG019HO4
Chemical Name:
2-{[2-oxo-3-(1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene)propyl]sulfanyl}benzoic acid
CAS Number:
721406-44-6
Molecular Formula:
C21H21NO3S
Molecular Weight:
367.4613
MDL Number:
MFCD06660485
IUPAC Name:
2-[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]sulfanylbenzoic acid
InChI:
InChI=1S/C21H21NO3S/c1-21(2)16-9-5-6-10-17(16)22(3)19(21)12-14(23)13-26-18-11-7-4-8-15(18)20(24)25/h4-12H,13H2,1-3H3,(H,24,25)
InChI Key:
YWIJTIGKAKYMJY-UHFFFAOYSA-N
SMILES:
O=C(C=C1N(C)c2c(C1(C)C)cccc2)CSc1ccccc1C(=O)O
Properties
Complexity:
586
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.124g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
367.463g/mol
Monoisotopic Mass:
367.124g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
82.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.5
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