Chemical ID: 6754147

CCCC(=O)C1C(=O)CC(C=C1NCCc2c([nH]c3c2cccc3)C)c4ccccc4
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

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