Chemical ID: 4214938

CC(=O)N1C=Cc2ccccc2C1c3c[nH]c4c3cccc4
Chemical ID:
4214938
Name [?]:
1-[1-(1H-indol-3-yl)-1H-isoquinolin-2-yl]ethanone
SMILES [?]:
CC(=O)N1C=Cc2ccccc2C1c3c[nH]c4c3cccc4
InChi [?]:
InChI=1/C19H16N2O/c1-13(22)21-11-10-14-6-2-3-7-15(14)19(21)17-12-20-18-9-5-4-8-16(17)18/h2-12,19-20H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,20,21,8,11,19,22,6,5,15,2,7,12,18,14,17,13,16,4,3/rA:22cCCONCCCCCCCCCCCNCCCCCC/rB:s1;d2;s2;s4;d5;s6;s7;d8;s9;d10;d7s11;s4s12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2O
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:8.46404
Area:453.039
Solvation:-2.86192
Coulombic:-27.3779
Bond Count [?]
All:25
Single:16
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:288.343
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.34
LogP (Chemaxon):3.6

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue