Chemical ID: 4188606

CC1=CCC2C(C1)C(=O)N(C2=O)CCc3c[nH]c4c3cccc4
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

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Descriptor Annotations

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