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Chemical ID: 7021676
Chemical ID:
7021676
Name [?]:
N-[5-[(5-methyl-2-oxo-1-pentyl-indolin-3-ylidene)aminocarbamoyl]pentyl]benzamide
SMILES [?]:
CCCCCN1c2ccc(cc2C(=NNC(=O)CCCCCNC(=O)c3ccccc3)C1=O)C
InChi [?]:
InChI=1/C27H34N4O3/c1-3-4-11-18-31-23-16-15-20(2)19-22(23)25(27(31)34)30-29-24(32)14-9-6-10-17-28-26(33)21-12-7-5-8-13-21/h5,7-8,12-13,15-16,19H,3-4,6,9-11,14,17-18H2,1-2H3,(H,28,33)(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,34,2,3,29,20,28,30,19,21,4,27,31,18,9,8,22,5,11,10,26,12,7,16,13,24,32,23,15,14,6,17,25,33/E:(7,8)(12,13)/rA:34nCCCCCNCCCCCCCNNCOCCCCCNCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;w13;s14;s15;d16;s16;s18;s19;s20;s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s6s13;d32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N4O3 |
All Atoms: | 68 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.6551 |
Area: | 793.044 |
Solvation: | -4.17104 |
Coulombic: | -61.3462 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 462.584 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.76 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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