Chemical ID: 6018557

Cc1cccc(c1)C(CC(=O)N2CCCC2)c3cn(c4c3cccc4)Cc5ccccc5
Chemical ID:
6018557
Name [?]:
3-(1-benzylindol-3-yl)-3-(m-tolyl)-1-pyrrolidin-1-yl-propan-1-one
SMILES [?]:
Cc1cccc(c1)C(CC(=O)N2CCCC2)c3cn(c4c3cccc4)Cc5ccccc5
InChi [?]:
InChI=1/C29H30N2O/c1-22-10-9-13-24(18-22)26(19-29(32)30-16-7-8-17-30)27-21-31(20-23-11-3-2-4-12-23)28-15-6-5-14-25(27)28/h2-6,9-15,18,21,26H,7-8,16-17,19-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,30,29,31,23,24,14,15,4,3,28,32,5,22,25,13,16,7,9,26,18,2,27,6,21,8,17,20,10,12,19,11/E:(3,4)(7,8)(11,12)(16,17)/rA:32cCCCCCCCCCCONCCCCCCNCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s14;s12s15;s8;d17;s18;s19;s17s20;d21;s22;d23;d20s24;s19;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30N2O
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:13.1162
Area:664.406
Solvation:-3.49398
Coulombic:-24.8055
Bond Count [?]
All:36
Single:25
Double:11
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:422.561
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:6.07
LogP (Chemaxon):6.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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