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Chemical ID: 5927376
Chemical ID:
5927376
Name [?]:
1-(4-benzylpiperazin-1-yl)-3-(4-fluorophenyl)-3-(1-methylindol-3-yl)-propan-1-one
SMILES [?]:
Cn1cc(c2c1cccc2)C(CC(=O)N3CCN(CC3)Cc4ccccc4)c5ccc(cc5)F
InChi [?]:
InChI=1/C29H30FN3O/c1-31-21-27(25-9-5-6-10-28(25)31)26(23-11-13-24(30)14-12-23)19-29(34)33-17-15-32(16-18-33)20-22-7-3-2-4-8-22/h2-14,21,26H,15-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,9,8,23,27,10,7,29,33,30,32,17,19,16,20,12,21,3,22,28,31,5,11,4,6,13,34,2,18,15,14/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:34cCNCCCCCCCCCCCONCCNCCCCCCCCCCCCCCCF/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s4;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s11;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30FN3O |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7414 |
Area: | 693.995 |
Solvation: | -4.60853 |
Coulombic: | -32.701 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 455.567 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.93 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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