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136564-68-6 | 1H-Indole-5-carboxamide, 3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-
CAS No: 136564-68-6 Catalog No: AG001229 MDL No:
Product Description
Catalog Number:
AG001229
Chemical Name:
1H-Indole-5-carboxamide, 3-[[2-methoxy-4-[[[(2-methylphenyl)sulfonyl]amino]carbonyl]phenyl]methyl]-1-methyl-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]-
CAS Number:
136564-68-6
Molecular Formula:
C31H32F3N3O5S
Molecular Weight:
615.6631
IUPAC Name:
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-[(2R)-4,4,4-trifluoro-2-methylbutyl]indole-5-carboxamide
InChI:
InChI=1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/t19-/m1/s1
InChI Key:
ULMFXAMQUGLVGA-LJQANCHMSA-N
SMILES:
COc1cc(ccc1Cc1cn(c2c1cc(cc2)C(=O)NC[C@@H](CC(F)(F)F)C)C)C(=O)NS(=O)(=O)c1ccccc1C
UNII:
2QJ3R1H23S
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
615.201g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
615.668g/mol
Monoisotopic Mass:
615.201g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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