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Chemical ID: 5927326
Chemical ID:
5927326
Name [?]:
3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)propanamide
SMILES [?]:
COCCNC(=O)CC(c1cc(cc(c1)OC)OC)c2cn(c3c2cccc3)Cc4ccc(cc4)F
InChi [?]:
InChI=1/C29H31FN2O4/c1-34-13-12-31-29(33)17-26(21-14-23(35-2)16-24(15-21)36-3)27-19-32(28-7-5-4-6-25(27)28)18-20-8-10-22(30)11-9-20/h4-11,14-16,19,26H,12-13,17-18H2,1-3H3,(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,17,19,26,27,25,28,31,35,32,34,4,3,15,11,13,8,29,21,30,10,33,14,12,24,9,20,23,6,36,5,22,7,2,16,18/E:(2,3)(8,9)(10,11)(14,15)(23,24)(35,36)/rA:36cCOCCNCOCCCCCCCCOCOCCCNCCCCCCCCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s12;s18;s9;d20;s21;s22;s20s23;d24;s25;d26;d23s27;s22;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31FN2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5298 |
Area: | 751.677 |
Solvation: | -8.26209 |
Coulombic: | -52.7505 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 490.566 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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