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Chemical ID: 5103006
Chemical ID:
5103006
Name [?]:
ethyl 3-formyl-6-isopropyl-1H-indole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2ccc(cc2[nH]1)C(C)C)C=O
InChi [?]:
InChI=1/C15H17NO3/c1-4-19-15(18)14-12(8-17)11-6-5-10(9(2)3)7-13(11)16-14/h5-9,16H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,17,2,10,9,12,18,15,11,8,7,13,6,4,14,19,5,3/E:(2,3)/rA:19nCCOCOCCCCCCCCNCCCCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s11;s15;s15;s7;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.91652 |
Area: | 460.082 |
Solvation: | -3.58551 |
Coulombic: | -38.1973 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 259.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.57 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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