Chemical ID: 4615567

CC(C)CCOC(=O)C(=Cc1c[nH]c2c1cccc2)C#N
Chemical ID:
4615567
Name [?]:
isopentyl 2-cyano-3-(1H-indol-3-yl)prop-2-enoate
SMILES [?]:
CC(C)CCOC(=O)C(=Cc1c[nH]c2c1cccc2)C#N
InChi [?]:
InChI=1/C17H18N2O2/c1-12(2)7-8-21-17(20)13(10-18)9-14-11-19-16-6-4-3-5-15(14)16/h3-6,9,11-12,19H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,17,18,16,19,4,5,10,20,12,2,9,11,15,14,7,21,13,8,6/E:(1,2)/rA:21nCCCCCOCOCCCCNCCCCCCCN/rB:s1;s2;s2;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:10.17
Area:507.489
Solvation:-2.5172
Coulombic:-35.1946
Bond Count [?]
All:22
Single:15
Double:6
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:282.337
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.38
LogP (Chemaxon):3.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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