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Chemical ID: 6822607
Chemical ID:
6822607
Name [?]:
2-[1-[(3-chlorophenyl)methyl]indol-3-yl]-1-(2-ethyl-1-piperidyl)-ethanone
SMILES [?]:
CCC1CCCCN1C(=O)Cc2cn(c3c2cccc3)Cc4cccc(c4)Cl
InChi [?]:
InChI=1/C24H27ClN2O/c1-2-21-10-5-6-13-27(21)24(28)15-19-17-26(23-12-4-3-11-22(19)23)16-18-8-7-9-20(25)14-18/h3-4,7-9,11-12,14,17,21H,2,5-6,10,13,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,19,5,6,24,23,25,4,17,20,7,27,11,21,13,22,12,26,3,16,15,9,28,14,8,10/rA:28cCCCCCCCNCOCCCNCCCCCCCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;s9;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s14;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27ClN2O |
All Atoms: | 55 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5665 |
Area: | 620.731 |
Solvation: | -2.95174 |
Coulombic: | -24.2608 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.937 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.77 |
LogP (Chemaxon): | 5.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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