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Chemical ID: 4210143
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
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Experimental Annotations
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Descriptor Annotations
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