ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6721905

Chemical ID:

6721905

Name [?]:

3-(1-methylindol-3-yl)-N-[2-(p-tolyl)ethyl]propanamide

SMILES [?]:

Cc1ccc(cc1)CCNC(=O)CCc2cn(c3c2cccc3)C

InChi [?]:

InChI=1/C21H24N2O/c1-16-7-9-17(10-8-16)13-14-22-21(24)12-11-18-15-23(2)20-6-4-3-5-19(18)20/h3-10,15H,11-14H2,1-2H3,(H,22,24)

InChi Info:

AuxInfo=1/1/N:1,24,21,22,20,23,3,7,4,6,14,13,8,9,16,2,5,15,19,18,11,10,17,12/E:(7,8)(9,10)/rA:24nCCCCCCCCCNCOCCCCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;s13;s14;d15;s16;s17;s15s18;d19;s20;d21;d18s22;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₂O
All Atoms:	48
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6313
Area:	575.903
Solvation:	-2.76624
Coulombic:	-28.0758

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	320.428
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.09
LogP (Chemaxon):	4.6

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