ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7464219

COc1ccc2c(c1)c(c[nH]2)CCNC(=O)C34CC5CC(C3)CC(C5)C4

Chemical ID:

7464219

Name [?]:

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]adamantane-1-carboxamide

SMILES [?]:

COc1ccc2c(c1)c(c[nH]2)CCNC(=O)C34CC5CC(C3)CC(C5)C4

InChi [?]:

InChI=1/C22H28N2O2/c1-26-18-2-3-20-19(9-18)17(13-24-20)4-5-23-21(25)22-10-14-6-15(11-22)8-16(7-14)12-22/h2-3,9,13-16,24H,4-8,10-12H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,4,5,12,13,20,23,25,8,22,18,26,10,21,19,24,9,3,7,6,15,17,14,11,16,2/E:(6,7,8)(10,11,12)(14,15,16)/rA:26nCOCCCCCCCCNCCNCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s9;s12;s13;s14;d15;s15;s17;s18;s19;s20;s17s21;s21;s23;s19s24;s17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₈N₂O₂
All Atoms:	54
Heavy Atoms:	26
Chiral Atoms:	None

ZAP Information [?]

Total:	10.5159
Area:	559.553
Solvation:	-3.47297
Coulombic:	-39.8784

Bond Count [?]

All:	30
Single:	25
Double:	5
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.52
LogP (Chemaxon):	None

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