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Chemical ID: 5922784
Chemical ID:
5922784
Name [?]:
3-(3,5-dimethoxyphenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-1-(1-piperidyl)propan-1-one
SMILES [?]:
COc1cc(cc(c1)OC)C(CC(=O)N2CCCCC2)c3cn(c4c3cccc4)Cc5ccc(cc5)F
InChi [?]:
InChI=1/C31H33FN2O3/c1-36-25-16-23(17-26(18-25)37-2)28(19-31(35)33-14-6-3-7-15-33)29-21-34(30-9-5-4-8-27(29)30)20-22-10-12-24(32)13-11-22/h4-5,8-13,16-18,21,28H,3,6-7,14-15,19-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,18,27,28,17,19,26,29,32,36,33,35,16,20,4,6,8,12,30,22,31,5,34,3,7,25,11,21,24,13,37,15,23,14,2,9/E:(1,2)(6,7)(10,11)(12,13)(14,15)(16,17)(25,26)(36,37)/rA:37cCOCCCCCCOCCCCONCCCCCCCNCCCCCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;s11;d21;s22;s23;s21s24;d25;s26;d27;d24s28;s23;s30;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33FN2O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6427 |
Area: | 732.939 |
Solvation: | -6.68076 |
Coulombic: | -40.9849 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 500.604 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.98 |
LogP (Chemaxon): | 6.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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