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Chemical ID: 5519037
Chemical ID:
5519037
Name [?]:
N-[2-(1H-indol-3-yl)ethylcarbamoylmethyl]-3,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)NCC(=O)NCCc2c[nH]c3c2cccc3
InChi [?]:
InChI=1/C21H23N3O4/c1-27-18-8-7-14(11-19(18)28-2)21(26)24-13-20(25)22-10-9-15-12-23-17-6-4-3-5-16(15)17/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,22,25)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,10,26,27,25,28,5,4,19,18,7,21,14,6,20,24,23,3,8,15,11,17,22,13,16,12,2,9/rA:28nCOCCCCCCOCCONCCONCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;s22;s20s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.2988 |
Area: | 635.726 |
Solvation: | -6.59435 |
Coulombic: | -67.5773 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 381.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.1 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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