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Chemical ID: 6914428
Chemical ID:
6914428
Name [?]:
1-[(3-amidinophenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]-4-methyl-indole-2-carboxamide
SMILES [?]:
Cc1cccc2c1cc(n2Cc3cccc(c3)C(=N)N)C(=O)NCc4cc(cc(c4)C)C
InChi [?]:
InChI=1/C27H28N4O/c1-17-10-18(2)12-21(11-17)15-30-27(32)25-14-23-19(3)6-4-9-24(23)31(25)16-20-7-5-8-22(13-20)26(28)29/h4-14H,15-16H2,1-3H3,(H3,28,29)(H,30,32)
InChi Info:
AuxInfo=1/1/N:31,32,1,4,14,3,13,15,5,28,30,26,17,8,24,11,29,27,2,12,25,16,7,6,9,18,21,19,20,23,10,22/E:(1,2)(11,12)(17,18)(28,29)/rA:32nCCCCCCCCCNCCCCCCCCNNCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s10;s11;s12;d13;s14;d15;d12s16;s16;w18;s18;s9;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N4O |
All Atoms: | 60 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2737 |
Area: | 647.977 |
Solvation: | -2.92568 |
Coulombic: | -60.051 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.538 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 6.24 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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