ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7094823

Chemical ID:

7094823

Name [?]:

4-fluoro-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]benzamide

SMILES [?]:

COc1ccc2c(c1)[nH]cc2CCNC(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C18H17FN2O2/c1-23-15-6-7-16-13(11-21-17(16)10-15)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,18,22,19,21,4,5,12,13,8,10,17,11,20,3,6,7,15,23,14,9,16,2/E:(2,3)(4,5)/rA:23nCOCCCCCCNCCCCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6d10;s11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇FN₂O₂
All Atoms:	40
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.60378
Area:	525.299
Solvation:	-4.52869
Coulombic:	-43.8691

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	312.338
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.44
LogP (Chemaxon):	3.26

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