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Chemical ID: 5927324
Chemical ID:
5927324
Name [?]:
3-(3,5-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-propan-1-one
SMILES [?]:
CCN1CCN(CC1)C(=O)CC(c2cc(cc(c2)OC)OC)c3cn(c4c3cccc4)Cc5ccc(cc5)F
InChi [?]:
InChI=1/C32H36FN3O3/c1-4-34-13-15-35(16-14-34)32(37)20-29(24-17-26(38-2)19-27(18-24)39-3)30-22-36(31-8-6-5-7-28(30)31)21-23-9-11-25(33)12-10-23/h5-12,17-19,22,29H,4,13-16,20-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,22,2,29,30,28,31,34,38,35,37,4,8,5,7,18,14,16,11,32,24,33,13,36,17,15,27,12,23,26,9,39,3,6,25,10,19,21/E:(2,3)(9,10)(11,12)(13,14)(15,16)(17,18)(26,27)(38,39)/rA:39cCCNCCNCCCOCCCCCCCCOCOCCCNCCCCCCCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s15;s21;s12;d23;s24;s25;s23s26;d27;s28;d29;d26s30;s25;s32;s33;d34;s35;d36;d33s37;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H36FN3O3 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4401 |
Area: | 785.707 |
Solvation: | -7.20257 |
Coulombic: | -45.3069 |
Bond Count [?]
All: | 43 |
Single: | 32 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 529.645 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.18 |
LogP (Chemaxon): | 5.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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