ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6721859

Chemical ID:

6721859

Name [?]:

N-[(4-fluorophenyl)methyl]-3-(1-methylindol-3-yl)-propanamide

SMILES [?]:

Cn1cc(c2c1cccc2)CCC(=O)NCc3ccc(cc3)F

InChi [?]:

InChI=1/C19H19FN2O/c1-22-13-15(17-4-2-3-5-18(17)22)8-11-19(23)21-12-14-6-9-16(20)10-7-14/h2-7,9-10,13H,8,11-12H2,1H3,(H,21,23)

InChi Info:

AuxInfo=1/1/N:1,9,8,10,7,18,22,11,19,21,12,16,3,17,4,20,5,6,13,23,15,2,14/E:(6,7)(9,10)/rA:23nCNCCCCCCCCCCCONCCCCCCCF/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s4;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉FN₂O
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.86443
Area:	533.398
Solvation:	-3.47053
Coulombic:	-31.3593

Bond Count [?]

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

Chemical Properties

Molecular Weight:	310.365
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.65
LogP (Chemaxon):	4.02

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value