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Chemical ID: 6754147
Chemical ID:
6754147
Name [?]:
2-butanoyl-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-5-phenyl-cyclohex-3-en-1-one
SMILES [?]:
CCCC(=O)C1C(=O)CC(C=C1NCCc2c([nH]c3c2cccc3)C)c4ccccc4
InChi [?]:
InChI=1/C27H30N2O2/c1-3-9-25(30)27-24(16-20(17-26(27)31)19-10-5-4-6-11-19)28-15-14-21-18(2)29-23-13-8-7-12-22(21)23/h4-8,10-13,16,20,27-29H,3,9,14-15,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,29,28,30,22,23,3,27,31,21,24,15,14,11,9,17,26,10,16,20,19,12,4,7,6,13,18,5,8/E:(5,6)(10,11)/rA:31cCCCCOCCOCCCCNCCCCNCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;s6d11;s12;s13;s14;s15;d16;s17;s18;s16s19;d20;s21;d22;d19s23;s17;s10;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O2 |
All Atoms: | 61 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.2459 |
Area: | 680.462 |
Solvation: | -3.76571 |
Coulombic: | -39.0222 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.54 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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