Chemical ID: 5922784

COc1cc(cc(c1)OC)C(CC(=O)N2CCCCC2)c3cn(c4c3cccc4)Cc5ccc(cc5)F
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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