ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6479183

Chemical ID:

6479183

Name [?]:

1-(4-methoxyphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one

SMILES [?]:

Cc1cc2c(n1c3ccc(cc3)OC)CC(CC2=O)(C)C

InChi [?]:

InChI=1/C18H21NO2/c1-12-9-15-16(10-18(2,3)11-17(15)20)19(12)13-5-7-14(21-4)8-6-13/h5-9H,10-11H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,20,21,14,8,12,9,11,3,15,17,2,7,10,4,5,18,16,6,19,13/E:(2,3)(5,6)(7,8)/rA:21nCCCCCNCCCCCCOCCCCCOCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s5;s15;s16;s4s17;d18;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.51405
Area:	471.931
Solvation:	-3.28422
Coulombic:	-20.4466

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	283.365
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.76
LogP (Chemaxon):	2.75

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value