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Chemical ID: 6477918
Chemical ID:
6477918
Name [?]:
N-[2-(1H-indol-3-yl)ethyl]-2-(p-tolylsulfanyl)pyridine-3-carboxamide
SMILES [?]:
Cc1ccc(cc1)Sc2c(cccn2)C(=O)NCCc3c[nH]c4c3cccc4
InChi [?]:
InChI=1/C23H21N3OS/c1-16-8-10-18(11-9-16)28-23-20(6-4-13-25-23)22(27)24-14-12-17-15-26-21-7-3-2-5-19(17)21/h2-11,13,15,26H,12,14H2,1H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,26,27,12,25,11,28,3,7,4,6,19,13,18,21,2,20,5,24,10,23,15,9,17,14,22,16,8/E:(8,9)(10,11)/rA:28nCCCCCCCSCCCCCNCONCCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s10;d15;s15;s17;s18;s19;d20;s21;s22;s20s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1982 |
Area: | 623.189 |
Solvation: | -3.38152 |
Coulombic: | -40.0238 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 387.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.83 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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