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Chemical ID: 6012010
Chemical ID:
6012010
Name [?]:
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxypropyl-(p-tolylsulfonyl)amino)-acetamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)N(CCCOC)CC(=O)N(CCc2c[nH]c3c2cccc3)Cc4ccccc4
InChi [?]:
InChI=1/C30H35N3O4S/c1-24-13-15-27(16-14-24)38(35,36)33(18-8-20-37-2)23-30(34)32(22-25-9-4-3-5-10-25)19-17-26-21-31-29-12-7-6-11-28(26)29/h3-7,9-16,21,31H,8,17-20,22-23H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,36,35,37,29,30,13,34,38,28,31,3,7,4,6,22,12,21,14,24,32,17,2,33,23,5,27,26,18,25,20,11,19,9,10,15,8/E:(4,5)(9,10)(13,14)(15,16)(35,36)/CRV:38.6/rA:38cCCCCCCCSOONCCCOCCCONCCCCNCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;s13;s14;s15;s11;s17;d18;s18;s20;s21;s22;d23;s24;s25;s23s26;d27;s28;d29;d26s30;s20;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H35N3O4S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.1193 |
Area: | 791.653 |
Solvation: | -5.67198 |
Coulombic: | -45.2442 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 533.683 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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