ChemDB: Chemical Search
Download
Chemical ID: 6018557
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|