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Chemical ID: 5927322
Chemical ID:
5927322
Name [?]:
3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-pyrrolidin-1-yl-propan-1-one
SMILES [?]:
COc1cc(cc(c1)OC)C(CC(=O)N2CCCC2)c3cn(c4c3cccc4)Cc5ccc(cc5)F
InChi [?]:
InChI=1/C30H31FN2O3/c1-35-24-15-22(16-25(17-24)36-2)27(18-30(34)32-13-5-6-14-32)28-20-33(29-8-4-3-7-26(28)29)19-21-9-11-23(31)12-10-21/h3-4,7-12,15-17,20,27H,5-6,13-14,18-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,26,27,17,18,25,28,31,35,32,34,16,19,4,6,8,12,29,21,30,5,33,3,7,24,11,20,23,13,36,15,22,14,2,9/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)(24,25)(35,36)/rA:36cCOCCCCCCOCCCCONCCCCCCNCCCCCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;s12;d13;s13;s15;s16;s17;s15s18;s11;d20;s21;s22;s20s23;d24;s25;d26;d23s27;s22;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31FN2O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1642 |
Area: | 717.816 |
Solvation: | -6.78124 |
Coulombic: | -40.6559 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 486.577 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.62 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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