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Chemical ID: 4849016
Chemical ID:
4849016
Name [?]:
pentyl 2-cyano-3-(1H-indol-3-yl)prop-2-enoate
SMILES [?]:
CCCCCOC(=O)C(=Cc1c[nH]c2c1cccc2)C#N
InChi [?]:
InChI=1/C17H18N2O2/c1-2-3-6-9-21-17(20)13(11-18)10-14-12-19-16-8-5-4-7-15(14)16/h4-5,7-8,10,12,19H,2-3,6,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,17,18,4,16,19,5,10,20,12,9,11,15,14,7,21,13,8,6/rA:21nCCCCCOCOCCCCNCCCCCCCN/rB:s1;s2;s3;s4;s5;s6;d7;s7;w9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s9;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3511 |
Area: | 516.447 |
Solvation: | -2.56005 |
Coulombic: | -35.2157 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 282.337 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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