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Chemical ID: 5816160
Chemical ID:
5816160
Name [?]:
5-(4-methoxyphenyl)-2-[2-(2-methyl-1H-indol-3-yl)ethylaminomethylene]cyclohexane-1,3-dione
SMILES [?]:
Cc1c(c2ccccc2[nH]1)CCNC=C3C(=O)CC(CC3=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C25H26N2O3/c1-16-20(21-5-3-4-6-23(21)27-16)11-12-26-15-22-24(28)13-18(14-25(22)29)17-7-9-19(30-2)10-8-17/h3-10,15,18,26-27H,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,6,7,5,8,24,28,25,27,11,12,18,20,14,2,23,19,26,3,4,15,9,16,21,13,10,17,22,29/E:(7,8)(9,10)(13,14)(24,25)(28,29)/rA:30nCCCCCCCCCNCCNCCCOCCCCOCCCCCCOC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s3;s11;s12;s13;d14;s15;d16;s16;s18;s19;s15s20;d21;s19;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26N2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0645 |
Area: | 656.38 |
Solvation: | -5.345 |
Coulombic: | -44.6029 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.486 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.19 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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