Chemical ID: 6767958

Cn1cc(c2c1cccc2)CCCC(=O)NCc3ccc4c(c3)OCO4
Chemical ID:
6767958
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-4-(1-methylindol-3-yl)-butanamide
SMILES [?]:
Cn1cc(c2c1cccc2)CCCC(=O)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H22N2O3/c1-23-13-16(17-6-2-3-7-18(17)23)5-4-8-21(24)22-12-15-9-10-19-20(11-15)26-14-25-19/h2-3,6-7,9-11,13H,4-5,8,12,14H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,9,8,12,11,10,7,13,19,20,23,17,3,25,18,4,5,6,21,22,14,16,2,15,26,24/rA:26nCNCCCCCCCCCCCCONCCCCCCCOCO/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s4;s11;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O3
All Atoms:48
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.3911
Area:592.925
Solvation:-4.43202
Coulombic:-43.2702
Bond Count [?]
All:29
Single:21
Double:8
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:350.411
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.61
LogP (Chemaxon):3.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue