Chemical ID: 4849016

CCCCCOC(=O)C(=Cc1c[nH]c2c1cccc2)C#N
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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