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Home > Indoles and Oxindole > 1432681-64-5
1432681-64-5 | 3-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]sulfonyl}benzoic acid
CAS No: 1432681-64-5 Catalog No: AG01A56O MDL No:MFCD24369251
Product Description
Catalog Number:
AG01A56O
Chemical Name:
3-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridin-1-yl]sulfonyl}benzoic acid
CAS Number:
1432681-64-5
Molecular Formula:
C20H18N2O4S
Molecular Weight:
382.4329
MDL Number:
MFCD24369251
IUPAC Name:
3-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzoic acid
InChI:
InChI=1S/C20H18N2O4S/c23-20(24)15-4-3-5-16(12-15)27(25,26)22-10-8-14(9-11-22)18-13-21-19-7-2-1-6-17(18)19/h1-8,12-13,21H,9-11H2,(H,23,24)
InChI Key:
PNMXBUITAJMYQT-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)N1CCC(=CC1)c1c[nH]c2c1cccc2
Properties
Complexity:
699
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.099g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
382.434g/mol
Monoisotopic Mass:
382.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
98.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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