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Chemical ID: 6765225
Chemical ID:
6765225
Name [?]:
ethyl 5-[2-hydroxy-3-(3H-imidazol-1-yl)propoxy]-2-methyl-1-(p-tolyl)indole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(n(c2c1cc(cc2)OCC(Cn3cc[nH+]c3)O)c4ccc(cc4)C)C
InChi [?]:
InChI=1/C25H27N3O4/c1-4-31-25(30)24-18(3)28(19-7-5-17(2)6-8-19)23-10-9-21(13-22(23)24)32-15-20(29)14-27-12-11-26-16-27/h5-13,16,20,29H,4,14-15H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,31,32,2,27,29,26,30,13,14,21,20,11,18,16,23,28,7,25,17,12,10,9,6,4,22,19,8,24,5,3,15/E:(5,6)(7,8)/rA:32cCCOCOCCNCCCCCCOCCCNCCN+COCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s12;s15;s16;s17;s18;s19;d20;s21;s19d22;s17;s8;s25;d26;s27;d28;d25s29;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N3O4+ |
All Atoms: | 60 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.7599 |
Area: | 700.928 |
Solvation: | -39.2831 |
Coulombic: | -46.3552 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 434.508 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.73 |
LogP (Chemaxon): | 3.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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