ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7500185

Chemical ID:

7500185

Name [?]:

1-indolin-1-yl-2-(4-isopropylphenoxy)-propan-1-one

SMILES [?]:

CC(C)c1ccc(cc1)OC(C)C(=O)N2CCc3c2cccc3

InChi [?]:

InChI=1/C20H23NO2/c1-14(2)16-8-10-18(11-9-16)23-15(3)20(22)21-13-12-17-6-4-5-7-19(17)21/h4-11,14-15H,12-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,12,22,21,23,20,5,9,6,8,17,16,2,11,4,18,7,19,13,15,14,10/E:(1,2)(8,9)(10,11)/rA:23cCCCCCCCCCOCCCONCCCCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s11;d13;s13;s15;s16;s17;s15s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃NO₂
All Atoms:	46
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	9.47845
Area:	522.744
Solvation:	-3.59015
Coulombic:	-26.2827

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	309.402
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.59
LogP (Chemaxon):	4.36

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