ChemDB: Chemical Search
Download
Chemical ID: 6832403
Chemical ID:
6832403
Name [?]:
3-fluoro-N-[(2-methyl-1H-indol-3-yl)-(1H-pyridin-5-yl)methyl]-aniline
SMILES [?]:
Cc1c(c2ccccc2[nH]1)C(c3ccc[nH+]c3)Nc4cccc(c4)F
InChi [?]:
InChI=1/C21H18FN3/c1-14-20(18-9-2-3-10-19(18)24-14)21(15-6-5-11-23-13-15)25-17-8-4-7-16(22)12-17/h2-13,21,24-25H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,6,7,21,14,13,22,20,5,8,15,24,17,2,12,23,19,4,9,3,11,25,16,10,18/rA:25cCCCCCCCCCNCCCCCN+CNCCCCCCF/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s2s9;s3;s11;s12;d13;s14;d15;d12s16;s11;s18;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19FN3+ |
All Atoms: | 44 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.5949 |
Area: | 518.539 |
Solvation: | -36.5583 |
Coulombic: | -17.627 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 332.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.49 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|