Chemical ID: 6765225

CCOC(=O)c1c(n(c2c1cc(cc2)OCC(Cn3cc[nH+]c3)O)c4ccc(cc4)C)C
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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