ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5927358

CCc1cccc2c1[nH]cc2C(CC(=O)NCCN3CCOCC3)c4cccc(c4)Oc5ccccc5

Chemical ID:

5927358

Name [?]:

3-(7-ethyl-1H-indol-3-yl)-N-(2-morpholinoethyl)-3-(3-phenoxyphenyl)-propanamide

SMILES [?]:

CCc1cccc2c1[nH]cc2C(CC(=O)NCCN3CCOCC3)c4cccc(c4)Oc5ccccc5

InChi [?]:

InChI=1/C31H35N3O3/c1-2-23-8-7-13-27-29(22-33-31(23)27)28(21-30(35)32-14-15-34-16-18-36-19-17-34)24-9-6-12-26(20-24)37-25-10-4-3-5-11-25/h3-13,20,22,28,33H,2,14-19,21H2,1H3,(H,32,35)

InChi Info:

AuxInfo=1/1/N:1,2,35,34,36,27,5,4,26,33,37,28,6,17,18,20,24,21,23,30,13,10,3,25,32,29,7,12,11,14,8,16,9,19,15,22,31/E:(4,5)(10,11)(16,17)(18,19)/rA:37cCCCCCCCCNCCCCCONCCNCCOCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7d10;s11;s12;s13;d14;s14;s16;s17;s18;s19;s20;s21;s22;s19s23;s12;s25;d26;s27;d28;d25s29;s29;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₅N₃O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.4581
Area:	765.951
Solvation:	-5.69064
Coulombic:	-54.1751

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.628
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.59
LogP (Chemaxon):	5.33

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