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468717-34-2 | 1H-INDOLE-5-CARBONITRILE, 3-[(1S,2S)-2-(HYDROXYMETHYL)CYCLOPROPYL]-1-[(4-METHYLPHENYL)SULFONYL]-
CAS No: 468717-34-2 Catalog No: AG0071QW MDL No:
Product Description
Catalog Number:
AG0071QW
Chemical Name:
1H-INDOLE-5-CARBONITRILE, 3-[(1S,2S)-2-(HYDROXYMETHYL)CYCLOPROPYL]-1-[(4-METHYLPHENYL)SULFONYL]-
CAS Number:
468717-34-2
Molecular Formula:
C20H18N2O3S
Molecular Weight:
366.4335
IUPAC Name:
3-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-1-(4-methylphenyl)sulfonylindole-5-carbonitrile
InChI:
InChI=1S/C20H18N2O3S/c1-13-2-5-16(6-3-13)26(24,25)22-11-19(17-9-15(17)12-23)18-8-14(10-21)4-7-20(18)22/h2-8,11,15,17,23H,9,12H2,1H3/t15-,17+/m1/s1
InChI Key:
ZPVWIZIPKCLNRA-WBVHZDCISA-N
SMILES:
OC[C@H]1C[C@@H]1c1cn(c2c1cc(C#N)cc2)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
671
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
366.104g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
366.435g/mol
Monoisotopic Mass:
366.104g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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