ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4512536

Chemical ID:

4512536

Name [?]:

ethyl 5-benzyloxy-1H-indole-2-carboxylate

SMILES [?]:

CCOC(=O)c1cc2cc(ccc2[nH]1)OCc3ccccc3

InChi [?]:

InChI=1/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,20,19,21,18,22,11,12,9,7,16,17,8,10,13,6,4,14,5,3,15/E:(4,5)(6,7)/rA:22nCCOCOCCCCCCCCNOCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s10;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.80134
Area:	522.237
Solvation:	-3.25457
Coulombic:	-41.1548

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	295.333
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.17
LogP (Chemaxon):	3.63

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