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Chemical ID: 7967972
Chemical ID:
7967972
Name [?]:
tert-butyl 3-formyl-5-methoxy-indole-1-carboxylate
SMILES [?]:
CC(C)(C)OC(=O)n1cc(c2c1ccc(c2)OC)C=O
InChi [?]:
InChI=1/C15H17NO4/c1-15(2,3)20-14(18)16-8-10(9-17)12-7-11(19-4)5-6-13(12)16/h5-9H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,18,14,13,16,9,19,10,15,11,12,6,2,8,20,7,17,5/E:(1,2,3)/rA:20nCCCCOCONCCCCCCCCOCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s10;s8s11;d12;s13;d14;d11s15;s15;s17;s10;d19;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7421,-.5109,1.2415;-1.4333,-.5336,.0129;.6817,-.4723,-1.1926;1.9635,-.1286,-1.416;2.5517,.5733,-.6184;2.5943,-.5632,-2.5248;2.0308,-1.3458,-3.4832;2.9449,-1.6005,-4.4656;4.1892,-.9079,-4.0729;3.9096,-.2713,-2.8546;4.9021,.4713,-2.227;6.1506,.5784,-2.8016;6.4288,-.052,-4.0096;5.45,-.7914,-4.6492;7.6642,.0627,-4.5656;8.4392,.8793,-3.6855;2.7335,-2.4017,-5.6691;1.6545,-2.9194,-5.8718;
Chemical Details
Atom Count
Formula: | C10H8O5 |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.8149 |
Area: | 467.361 |
Solvation: | -3.86913 |
Coulombic: | -42.5101 |
Bond Count [?]
All: | 38 |
Single: | 32 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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