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Chemical ID: 6018155
Chemical ID:
6018155
Name [?]:
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-isobutyl-3-(2-thienyl)propanamide
SMILES [?]:
CC(C)CNC(=O)CC(c1cccs1)c2cn(c3c2cccc3)Cc4ccc(cc4)F
InChi [?]:
InChI=1/C26H27FN2OS/c1-18(2)15-28-26(30)14-22(25-8-5-13-31-25)23-17-29(24-7-4-3-6-21(23)24)16-19-9-11-20(27)12-10-19/h3-13,17-18,22H,14-16H2,1-2H3,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,3,21,22,12,20,23,11,26,30,27,29,13,8,4,24,16,2,25,28,19,9,15,18,10,6,31,5,17,7,14/E:(1,2)(9,10)(11,12)/rA:31cCCCCNCOCCCCCCSCCNCCCCCCCCCCCCCF/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s9;d15;s16;s17;s15s18;d19;s20;d21;d18s22;s17;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27FN2OS |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1553 |
Area: | 677.592 |
Solvation: | -3.78453 |
Coulombic: | -33.4509 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 434.57 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.28 |
LogP (Chemaxon): | 6.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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