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Chemical ID: 7304874
Chemical ID:
7304874
Name [?]:
ethyl 2,4-dimethyl-5-(p-tolylcarbamoyl)-1H-pyrrole-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c([nH]c1C)C(=O)Nc2ccc(cc2)C)C
InChi [?]:
InChI=1/C17H20N2O3/c1-5-22-17(21)14-11(3)15(18-12(14)4)16(20)19-13-8-6-10(2)7-9-13/h6-9,18H,5H2,1-4H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,21,22,11,2,17,19,16,20,18,7,10,15,6,8,12,4,9,14,13,5,3/E:(6,7)(8,9)/rA:22nCCOCOCCCNCCCONCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N2O3 |
All Atoms: | 42 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6397 |
Area: | 527.858 |
Solvation: | -2.55677 |
Coulombic: | -52.9839 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 300.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.9 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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