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Chemical ID: 5768916
Chemical ID:
5768916
Name [?]:
ethyl 1-[2-(3,4-dimethylphenoxy)ethyl]-5-hydroxy-2-methyl-indole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(n(c2c1cc(cc2)O)CCOc3ccc(c(c3)C)C)C
InChi [?]:
InChI=1/C22H25NO4/c1-5-26-22(25)21-16(4)23(20-9-7-17(24)13-19(20)21)10-11-27-18-8-6-14(2)15(3)12-18/h6-9,12-13,24H,5,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,2,21,13,20,14,16,17,24,11,22,23,7,12,19,10,9,6,4,8,15,5,3,18/rA:27nCCOCOCCNCCCCCCOCCOCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s12;s8;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6289 |
Area: | 619.33 |
Solvation: | -3.85432 |
Coulombic: | -50.2104 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.19 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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