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Chemical ID: 4637995
Chemical ID:
4637995
Name [?]:
1-(1H-indol-3-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-propan-1-one
SMILES [?]:
CC(C(=O)c1c[nH]c2c1cccc2)N3CCN(CC3)c4ccccc4OC
InChi [?]:
InChI=1/C22H25N3O2/c1-16(22(26)18-15-23-19-8-4-3-7-17(18)19)24-11-13-25(14-12-24)20-9-5-6-10-21(20)27-2/h3-10,15-16,23H,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,11,12,22,23,10,13,21,24,15,19,16,18,6,2,9,5,8,20,25,3,7,14,17,4,26/E:(11,12)(13,14)/rA:27cCCCOCCNCCCCCCNCCNCCCCCCCCOC/rB:s1;s2;d3;s3;d5;s6;s7;s5s8;d9;s10;d11;d8s12;s2;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.1296 |
Area: | 573.217 |
Solvation: | -5.20082 |
Coulombic: | -38.358 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 363.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.71 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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