Chemical ID: 7968012

CC(C)(C)OC(=O)n1cc(c2c1ccc(c2)OCc3ccccc3)CO
Chemical ID:
7968012
Name [?]:
tert-butyl 5-benzyloxy-3-(hydroxymethyl)indole-1-carboxylate
SMILES [?]:
CC(C)(C)OC(=O)n1cc(c2c1ccc(c2)OCc3ccccc3)CO
InChi [?]:
InChI=1/C21H23NO4/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/h4-12,23H,13-14H2,1-3H3
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;s25;/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;2.0312,-1.3542,-3.4976;2.9296,-1.6029,-4.4603;4.1712,-.9197,-4.0815;3.9069,-.2758,-2.8604;4.9082,.4636,-2.2442;6.1516,.5628,-2.8304;6.4169,-.0729,-4.0395;5.4322,-.8103,-4.6688;7.6484,.0352,-4.6058;8.4335,.8513,-3.7342;9.818,1.0112,-4.3075;10.8096,.1044,-3.9827;12.0795,.2511,-4.5086;12.3578,1.3043,-5.3596;11.366,2.2106,-5.6851;10.095,2.0614,-5.1626;2.7064,-2.4304,-5.6998;1.3663,-2.9264,-5.7065;

Chemical Details

Atom Count
Formula:C10H6FNOS
All Atoms:49
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.5431
Area:582.557
Solvation:-4.0208
Coulombic:-54.7771
Bond Count [?]
All:51
Single:43
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:353.412
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.75
LogP (Chemaxon):4.42

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Experimental Annotations

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Descriptor Annotations

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