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Chemical ID: 6011404
Chemical ID:
6011404
Name [?]:
N-[[benzyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]-N-butyl-propanamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccccc3)C(=O)CC
InChi [?]:
InChI=1/C26H33N3O2/c1-3-5-16-28(25(30)4-2)20-26(31)29(19-21-11-7-6-8-12-21)17-15-22-18-27-24-14-10-9-13-23(22)24/h6-14,18,27H,3-5,15-17,19-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,30,3,25,24,26,18,19,23,27,17,20,11,4,10,13,21,6,22,12,16,15,28,7,14,5,9,29,8/E:(7,8)(11,12)/rA:31nCCCCNCCONCCCCNCCCCCCCCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s9;s21;s22;d23;s24;d25;d22s26;s5;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2994 |
Area: | 696.502 |
Solvation: | -4.11312 |
Coulombic: | -45.6332 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 419.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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