Chemical ID: 5102917

CCOC(=O)c1c(c2cc(ccc2[nH]1)C(C)(C)C)C=O
Chemical ID:
5102917
Name [?]:
ethyl 3-formyl-5-tert-butyl-1H-indole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2cc(ccc2[nH]1)C(C)(C)C)C=O
InChi [?]:
InChI=1/C16H19NO3/c1-5-20-15(19)14-12(9-18)11-8-10(16(2,3)4)6-7-13(11)17-14/h6-9,17H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,17,18,2,11,12,9,19,10,8,7,13,6,4,15,14,20,5,3/E:(2,3,4)/rA:20nCCOCOCCCCCCCCNCCCCCO/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s10;s15;s15;s15;s7;d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H19NO3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.30514
Area:475.313
Solvation:-3.57768
Coulombic:-38.418
Bond Count [?]
All:21
Single:15
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:273.327
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.98
LogP (Chemaxon):3.41

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Descriptor Annotations

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