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Chemical ID: 6721867
Chemical ID:
6721867
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-3-(1-methylindol-3-yl)-propanamide
SMILES [?]:
Cn1cc(c2c1cccc2)CCC(=O)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H20N2O3/c1-22-12-15(16-4-2-3-5-17(16)22)7-9-20(23)21-11-14-6-8-18-19(10-14)25-13-24-18/h2-6,8,10,12H,7,9,11,13H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,9,8,10,7,18,11,19,12,22,16,3,24,17,4,5,6,20,21,13,15,2,14,25,23/rA:25nCNCCCCCCCCCCCONCCCCCCCOCO/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s4;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3 |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.99041 |
Area: | 566.826 |
Solvation: | -4.18023 |
Coulombic: | -43.1937 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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