Chemical ID: 5927324

CCN1CCN(CC1)C(=O)CC(c2cc(cc(c2)OC)OC)c3cn(c4c3cccc4)Cc5ccc(cc5)F
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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