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Chemical ID: 5102917
Chemical ID:
5102917
Name [?]:
ethyl 3-formyl-5-tert-butyl-1H-indole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2cc(ccc2[nH]1)C(C)(C)C)C=O
InChi [?]:
InChI=1/C16H19NO3/c1-5-20-15(19)14-12(9-18)11-8-10(16(2,3)4)6-7-13(11)17-14/h6-9,17H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,17,18,2,11,12,9,19,10,8,7,13,6,4,15,14,20,5,3/E:(2,3,4)/rA:20nCCOCOCCCCCCCCNCCCCCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s10;s15;s15;s15;s7;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.30514 |
Area: | 475.313 |
Solvation: | -3.57768 |
Coulombic: | -38.418 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 273.327 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.98 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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