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Chemical ID: 7968130
Chemical ID:
7968130
Name [?]:
tert-butyl 4-benzyloxy-3-iodo-indole-1-carboxylate
SMILES [?]:
CC(C)(C)OC(=O)n1cc(c2c1cccc2OCc3ccccc3)I
InChi [?]:
InChI=1/C20H20INO3/c1-20(2,3)25-19(23)22-12-15(21)18-16(22)10-7-11-17(18)24-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,22,21,23,14,20,24,13,15,9,18,19,10,12,16,11,6,2,25,8,7,17,5/E:(1,2,3)(5,6)(8,9)/rA:25nCCCCOCONCCCCCCCCOCCCCCCCI/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s10;s8s11;d12;s13;d14;d11s15;s16;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;2.0305,-1.3551,-3.4987;2.9298,-1.6027,-4.4612;4.1703,-.9185,-4.0806;3.9052,-.2761,-2.8599;4.9074,.4638,-2.2435;6.1513,.5637,-2.8297;6.4183,-.0679,-4.0348;5.4357,-.8066,-4.6677;5.6989,-1.425,-5.8485;7.0583,-1.1299,-6.1753;7.4156,-1.7902,-7.482;7.9288,-3.0737,-7.4901;8.2566,-3.6795,-8.6887;8.0706,-3.0019,-9.8791;7.5565,-1.7187,-9.871;7.2247,-1.1146,-8.6728;2.6218,-2.752,-6.1855;
Chemical Details
Atom Count
Formula: | C12H18N2O |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6825 |
Area: | 576.04 |
Solvation: | -2.71848 |
Coulombic: | -38.7591 |
Bond Count [?]
All: | 47 |
Single: | 39 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 449.282 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.63 |
LogP (Chemaxon): | 5.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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