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Chemical ID: 7065545
Chemical ID:
7065545
Name [?]:
2,6,6-trimethyl-1-(m-tolyl)-5,7-dihydroindol-4-one
SMILES [?]:
Cc1cccc(c1)n2c(cc3c2CC(CC3=O)(C)C)C
InChi [?]:
InChI=1/C18H21NO/c1-12-6-5-7-14(8-12)19-13(2)9-15-16(19)10-18(3,4)11-17(15)20/h5-9H,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,18,19,4,3,5,7,10,13,15,2,9,6,11,12,16,14,8,17/E:(3,4)/rA:20nCCCCCCCNCCCCCCCCOCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s12;s13;s14;s11s15;d16;s14;s14;s9;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21NO |
All Atoms: | 41 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54676 |
Area: | 459.241 |
Solvation: | -1.93425 |
Coulombic: | -14.1064 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 267.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.28 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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