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Chemical ID: 6012119
Chemical ID:
6012119
Name [?]:
N-[[(4-dimethylaminophenyl)methyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]-2-fluoro-N-isobutyl-benzamide
SMILES [?]:
CC(C)CN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)N(C)C)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C32H37FN4O2/c1-23(2)20-37(32(39)28-10-5-7-11-29(28)33)22-31(38)36(21-24-13-15-26(16-14-24)35(3)4)18-17-25-19-34-30-12-8-6-9-27(25)30/h5-16,19,23,34H,17-18,20-22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,29,30,35,18,36,19,17,34,37,20,23,27,24,26,11,10,13,4,21,6,2,22,12,25,16,33,38,15,7,31,39,14,28,9,5,8,32/E:(1,2)(3,4)(13,14)(15,16)/rA:39nCCCCNCCONCCCCNCCCCCCCCCCCCCNCCCOCCCCCCF/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;s28;s28;s5;d31;s31;s33;d34;s35;d36;d33s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H37FN4O2 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3702 |
Area: | 741.586 |
Solvation: | -6.16944 |
Coulombic: | -55.9645 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 528.66 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.98 |
LogP (Chemaxon): | 6.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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