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Chemical ID: 6476509
Chemical ID:
6476509
Name [?]:
2-(4-bromophenyl)-6-methyl-1-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-indol-4-one
SMILES [?]:
CC1Cc2c(cc(n2c3ccc(cc3)OC(F)(F)F)c4ccc(cc4)Br)C(=O)C1
InChi [?]:
InChI=1/C22H17BrF3NO2/c1-13-10-20-18(21(28)11-13)12-19(14-2-4-15(23)5-3-14)27(20)16-6-8-17(9-7-16)29-22(24,25)26/h2-9,12-13H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,25,22,24,10,14,11,13,3,29,6,2,20,23,9,12,5,7,4,27,16,26,17,18,19,8,28,15/E:(2,3)(4,5)(6,7)(8,9)(24,25,26)/rA:29cCCCCCCCNCCCCCCOCFFFCCCCCCBrCOC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;s16;s16;s7;s20;d21;s22;d23;d20s24;s23;s5;d27;s2s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrF3NO2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8103 |
Area: | 575.11 |
Solvation: | -2.56745 |
Coulombic: | -47.3646 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 464.275 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.92 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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