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Chemical ID: 6446868
Chemical ID:
6446868
Name [?]:
3-[(3-methyl-4-pyrrolidin-1-yl-phenyl)methylene]indolin-2-one
SMILES [?]:
Cc1cc(ccc1N2CCCC2)C=C3c4ccccc4NC3=O
InChi [?]:
InChI=1/C20H20N2O/c1-14-12-15(8-9-19(14)22-10-4-5-11-22)13-17-16-6-2-3-7-18(16)21-20(17)23/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,17,18,10,11,16,19,5,6,9,12,3,13,2,4,15,14,20,7,22,21,8,23/E:(4,5)(10,11)/rA:23nCCCCCCCNCCCCCCCCCCCCNCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s8s11;s4;w13;s14;s15;d16;s17;d18;d15s19;s20;s14s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1359 |
Area: | 492.326 |
Solvation: | -2.17224 |
Coulombic: | -29.5262 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.04 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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