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Chemical ID: 6012654
Chemical ID:
6012654
Name [?]:
N-[[2-(1H-indol-3-yl)ethyl-[(2-methoxyphenyl)methyl]carbamoyl]methyl]-N-isopropyl-adamantane-1-carboxamide
SMILES [?]:
CC(C)N(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccccc3OC)C(=O)C45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C34H43N3O3/c1-23(2)37(33(39)34-17-24-14-25(18-34)16-26(15-24)19-34)22-32(38)36(21-28-8-4-7-11-31(28)40-3)13-12-27-20-35-30-10-6-5-9-29(27)30/h4-11,20,23-26,35H,12-19,21-22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,28,23,17,18,24,22,16,19,25,10,9,34,37,39,36,32,40,12,20,5,2,35,33,38,11,21,15,14,26,6,29,31,13,8,4,7,30,27/E:(1,2)(14,15,16)(17,18,19)(24,25,26)/rA:40nCCCNCCONCCCCNCCCCCCCCCCCCCOCCOCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s8;s20;s21;d22;s23;d24;d21s25;s26;s27;s4;d29;s29;s31;s32;s33;s34;s31s35;s35;s37;s33s38;s31s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H43N3O3 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5939 |
Area: | 737.021 |
Solvation: | -4.83159 |
Coulombic: | -53.1854 |
Bond Count [?]
All: | 45 |
Single: | 36 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 541.724 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.57 |
LogP (Chemaxon): | 5.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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