ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5102936

Chemical ID:

5102936

Name [?]:

ethyl 3-formyl-7-methyl-1H-indole-2-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2cccc(c2[nH]1)C)C=O

InChi [?]:

InChI=1/C13H13NO3/c1-3-17-13(16)12-10(7-15)9-6-4-5-8(2)11(9)14-12/h4-7,14H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,2,10,11,9,16,12,8,7,13,6,4,14,17,5,3/rA:17nCCOCOCCCCCCCCNCCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s12;s7;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.76506
Area:	413.231
Solvation:	-3.56571
Coulombic:	-37.6597

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	231.247
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.39
LogP (Chemaxon):	2.24

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