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Chemical ID: 4637870
Chemical ID:
4637870
Name [?]:
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(o-tolyl)prop-2-enamide
SMILES [?]:
Cc1ccccc1C=C(C#N)C(=O)NCCc2c[nH]c3c2cccc3
InChi [?]:
InChI=1/C21H19N3O/c1-15-6-2-3-7-16(15)12-18(13-22)21(25)23-11-10-17-14-24-20-9-5-4-8-19(17)20/h2-9,12,14,24H,10-11H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,4,5,23,24,3,6,22,25,16,15,8,10,18,2,7,17,9,21,20,12,11,14,19,13/rA:25nCCCCCCCCCCNCONCCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;t10;s9;d12;s12;s14;s15;s16;d17;s18;s19;s17s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6854 |
Area: | 570.243 |
Solvation: | -2.57067 |
Coulombic: | -38.2984 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.3 |
LogP (Chemaxon): | 4.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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