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Chemical ID: 6761933
Chemical ID:
6761933
Name [?]:
3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-2-pentanoyl-cyclohex-3-en-1-one
SMILES [?]:
CCCCC(=O)C1C(=O)CCC=C1NCCc2c([nH]c3c2cccc3)C
InChi [?]:
InChI=1/C22H28N2O2/c1-3-4-11-20(25)22-19(10-7-12-21(22)26)23-14-13-16-15(2)24-18-9-6-5-8-17(16)18/h5-6,8-10,22-24H,3-4,7,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,3,23,24,11,22,25,12,4,10,16,15,18,17,21,20,13,5,8,7,14,19,6,9/rA:26cCCCCCOCCOCCCCNCCCCNCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s8;s10;s11;s7d12;s13;s14;s15;s16;d17;s18;s19;s17s20;d21;s22;d23;d20s24;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O2 |
All Atoms: | 54 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9163 |
Area: | 606.033 |
Solvation: | -4.23455 |
Coulombic: | -36.6978 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 352.47 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.62 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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