ChemDB: Chemical Search
Download
Chemical ID: 4188606
Chemical ID:
4188606
Name [?]:
2-[2-(1H-indol-3-yl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES [?]:
CC1=CCC2C(C1)C(=O)N(C2=O)CCc3c[nH]c4c3cccc4
InChi [?]:
InChI=1/C19H20N2O2/c1-12-6-7-15-16(10-12)19(23)21(18(15)22)9-8-13-11-20-17-5-3-2-4-14(13)17/h2-6,11,15-16,20H,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,20,23,3,4,14,13,7,16,2,15,19,5,6,18,11,8,17,10,12,9/rA:23cCCCCCCCCONCOCCCCNCCCCCC/rB:s1;d2;s3;s4;s5;s2s6;s6;d8;s8;s5s10;d11;s10;s13;s14;d15;s16;s17;s15s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.59031 |
Area: | 502.815 |
Solvation: | -2.98006 |
Coulombic: | -35.9673 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 308.374 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.91 |
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 |
---|