Chemical ID: 4210143

COc1ccc2c(c1)c(c[nH]2)CCN3C(=O)C4CCCCC4C3=O
Chemical ID:
4210143
Name [?]:
2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILES [?]:
COc1ccc2c(c1)c(c[nH]2)CCN3C(=O)C4CCCCC4C3=O
InChi [?]:
InChI=1/C19H22N2O3/c1-24-13-6-7-17-16(10-13)12(11-20-17)8-9-21-18(22)14-4-2-3-5-15(14)19(21)23/h6-7,10-11,14-15,20H,2-5,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,20,18,21,4,5,12,13,8,10,9,3,17,22,7,6,15,23,11,14,16,24,2/E:(2,3)(4,5)(14,15)(18,19)(22,23)/rA:24cCOCCCCCCCCNCCNCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s9;s12;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;s14s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22N2O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:8.77028
Area:521.555
Solvation:-4.2686
Coulombic:-41.9067
Bond Count [?]
All:27
Single:21
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:326.39
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.41
LogP (Chemaxon):2.76

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue