Chemical ID: 7967984

CC(C)(C)OC(=O)n1cc(c2c1ccc(c2)OCc3ccccc3)C=O
Chemical ID:
7967984
Name [?]:
tert-butyl 5-benzyloxy-3-formyl-indole-1-carboxylate
SMILES [?]:
CC(C)(C)OC(=O)n1cc(c2c1ccc(c2)OCc3ccccc3)C=O
InChi [?]:
InChI=1/C21H21NO4/c1-21(2,3)26-20(24)22-12-16(13-23)18-11-17(9-10-19(18)22)25-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,22,21,23,20,24,14,13,16,9,25,18,19,10,15,11,12,6,2,8,26,7,17,5/E:(1,2,3)(5,6)(7,8)/rA:26nCCCCOCONCCCCCCCCOCCCCCCCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s10;s8s11;d12;s13;d14;d11s15;s15;s17;s18;s19;d20;s21;d22;d19s23;s10;d25;/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;9.8275,1.0464,-4.2474;10.82,.1426,-3.9173;12.0935,.2958,-4.4327;12.3744,1.3525,-5.2784;11.3816,2.2558,-5.6092;10.107,2.1002,-5.0972;2.7335,-2.4017,-5.6691;1.6545,-2.9194,-5.8718;

Chemical Details

Atom Count
Formula:C8H5BrO2
All Atoms:47
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.3015
Area:580.135
Solvation:-4.20191
Coulombic:-44.5986
Bond Count [?]
All:49
Single:40
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:351.396
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.26
LogP (Chemaxon):4.63

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Experimental Annotations

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Descriptor Annotations

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