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Chemical ID: 4512567
Chemical ID:
4512567
Name [?]:
ethyl 3-[3-(1,3-dioxoisoindolin-2-yl)propyl]-5-methoxy-1H-indole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2cc(ccc2[nH]1)OC)CCCN3C(=O)c4ccccc4C3=O
InChi [?]:
InChI=1/C23H22N2O5/c1-3-30-23(28)20-15(18-13-14(29-2)10-11-19(18)24-20)9-6-12-25-21(26)16-7-4-5-8-17(16)22(25)27/h4-5,7-8,10-11,13,24H,3,6,9,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,25,26,18,24,27,17,11,12,19,9,10,7,23,28,8,13,6,21,29,4,14,20,22,30,5,15,3/E:(4,5)(7,8)(16,17)(21,22)(26,27)/rA:30nCCOCOCCCCCCCCNOCCCCNCOCCCCCCCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s10;s15;s7;s17;s18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s20s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.498 |
Area: | 645.636 |
Solvation: | -4.64293 |
Coulombic: | -66.1427 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 406.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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