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Chemical ID: 4376402
Chemical ID:
4376402
Name [?]:
ethyl 5-hydroxy-2-methyl-1-[2-(4-methylphenoxy)ethyl]indole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(n(c2c1cc(cc2)O)CCOc3ccc(cc3)C)C
InChi [?]:
InChI=1/C21H23NO4/c1-4-25-21(24)20-15(3)22(19-10-7-16(23)13-18(19)20)11-12-26-17-8-5-14(2)6-9-17/h5-10,13,23H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,2,21,23,13,20,24,14,16,17,11,22,7,12,19,10,9,6,4,8,15,5,3,18/E:(5,6)(8,9)/rA:26nCCOCOCCNCCCCCCOCCOCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s6s9;d10;s11;d12;d9s13;s12;s8;s16;s17;s18;s19;d20;s21;d22;d19s23;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1524 |
Area: | 599.984 |
Solvation: | -3.84723 |
Coulombic: | -50.416 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.75 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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