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Chemical ID: 6005777
Chemical ID:
6005777
Name [?]:
3-chloro-N-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]-N-isobutyl-benzamide
SMILES [?]:
CC(C)CN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)F)C(=O)c4cccc(c4)Cl
InChi [?]:
InChI=1/C30H31ClFN3O2/c1-21(2)18-35(30(37)23-6-5-7-25(31)16-23)20-29(36)34(19-22-10-12-26(32)13-11-22)15-14-24-17-33-28-9-4-3-8-27(24)28/h3-13,16-17,21,33H,14-15,18-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,18,19,33,32,34,17,20,23,27,24,26,11,10,36,13,4,21,6,2,22,31,12,35,25,16,15,7,29,37,28,14,9,5,8,30/E:(1,2)(10,11)(12,13)/rA:37nCCCCNCCONCCCCNCCCCCCCCCCCCCFCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s9;s21;s22;d23;s24;d25;d22s26;s25;s5;d29;s29;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31ClFN3O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.654 |
Area: | 754.68 |
Solvation: | -5.21303 |
Coulombic: | -51.0934 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 520.037 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.39 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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