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Chemical ID: 6018517
Chemical ID:
6018517
Name [?]:
3-(1-benzylindol-3-yl)-3-(4-fluorophenyl)-N-propyl-propanamide
SMILES [?]:
CCCNC(=O)CC(c1ccc(cc1)F)c2cn(c3c2cccc3)Cc4ccccc4
InChi [?]:
InChI=1/C27H27FN2O/c1-2-16-29-27(31)17-24(21-12-14-22(28)15-13-21)25-19-30(18-20-8-4-3-5-9-20)26-11-7-6-10-23(25)26/h3-15,19,24H,2,16-18H2,1H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,22,23,27,31,21,24,10,14,11,13,3,7,25,17,26,9,12,20,8,16,19,5,15,4,18,6/E:(4,5)(8,9)(12,13)(14,15)/rA:31cCCCNCOCCCCCCCCFCCNCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;s8;d16;s17;s18;s16s19;d20;s21;d22;d19s23;s18;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27FN2O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5778 |
Area: | 661.716 |
Solvation: | -3.96509 |
Coulombic: | -33.5561 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 414.515 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.92 |
LogP (Chemaxon): | 6.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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