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Chemical ID: 7968131
Chemical ID:
7968131
Name [?]:
tert-butyl 5-benzyloxy-3-bromo-indole-1-carboxylate
SMILES [?]:
CC(C)(C)OC(=O)n1cc(c2c1ccc(c2)OCc3ccccc3)Br
InChi [?]:
InChI=1/C20H20BrNO3/c1-20(2,3)25-19(23)22-12-17(21)16-11-15(9-10-18(16)22)24-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,22,21,23,20,24,14,13,16,9,18,19,15,11,10,12,6,2,25,8,7,17,5/E:(1,2,3)(5,6)(7,8)/rA:25nCCCCOCONCCCCCCCCOCCCCCCCBr/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;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7421,-.5109,1.2415;-1.4333,-.5336,.0129;.6817,-.4723,-1.1926;1.9637,-.1285,-1.416;2.552,.5734,-.6183;2.5945,-.5632,-2.5249;2.0309,-1.3548,-3.4983;2.9298,-1.6025,-4.4615;4.1712,-.9184,-4.0822;3.9069,-.2758,-2.8605;4.908,.4638,-2.244;6.1511,.5644,-2.8307;6.4164,-.0705,-4.0402;5.4321,-.8084,-4.6695;7.6479,.0382,-4.6065;8.4329,.8539,-3.7345;9.8173,1.0144,-4.3078;10.8091,.1076,-3.9837;12.079,.2549,-4.5096;12.357,1.3087,-5.3599;11.365,2.215,-5.6847;10.094,2.0653,-5.1622;2.6504,-2.6404,-6.0173;
Chemical Details
Atom Count
Formula: | C12H18N2O |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5854 |
Area: | 572.492 |
Solvation: | -2.72688 |
Coulombic: | -38.5437 |
Bond Count [?]
All: | 47 |
Single: | 39 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.282 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.36 |
LogP (Chemaxon): | 5.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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