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Chemical ID: 5426482

Chemical ID:

5426482

Name [?]:

1-indolin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-ethanone

SMILES [?]:

Cc1c(nc(nc1C)SCC(=O)N2CCc3c2cccc3)C

InChi [?]:

InChI=1/C17H19N3OS/c1-11-12(2)18-17(19-13(11)3)22-10-16(21)20-9-8-14-6-4-5-7-15(14)20/h4-7H,8-10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,22,20,19,21,18,15,14,10,2,7,3,16,17,11,5,6,4,13,12,9/E:(2,3)(12,13)(18,19)/rA:22nCCCNCNCCSCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;s14;s15;s13s16;d17;s18;d19;d16s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₃OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.74668
Area:	499.667
Solvation:	-2.745
Coulombic:	-26.7021

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	313.418
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.88
LogP (Chemaxon):	2.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value