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Chemical ID: 7305754
Chemical ID:
7305754
Name [?]:
4-(1H-indol-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-butan-1-one
SMILES [?]:
COc1ccccc1N2CCN(CC2)C(=O)CCCc3c[nH]c4c3cccc4
InChi [?]:
InChI=1/C23H27N3O2/c1-28-22-11-5-4-10-21(22)25-13-15-26(16-14-25)23(27)12-6-7-18-17-24-20-9-3-2-8-19(18)20/h2-5,8-11,17,24H,6-7,12-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,27,6,5,18,19,25,28,7,4,17,10,14,11,13,21,20,24,23,8,3,15,22,9,12,16,2/E:(13,14)(15,16)/rA:28nCOCCCCCCNCCNCCCOCCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;s18;s19;d20;s21;s22;s20s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O2 |
All Atoms: | 55 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1802 |
Area: | 620.955 |
Solvation: | -5.34371 |
Coulombic: | -40.679 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.479 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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