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Chemical ID: 6011450
Chemical ID:
6011450
Name [?]:
N-[[benzyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]-N-butyl-3-methyl-butanamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccccc3)C(=O)CC(C)C
InChi [?]:
InChI=1/C28H37N3O2/c1-4-5-16-30(27(32)18-22(2)3)21-28(33)31(20-23-11-7-6-8-12-23)17-15-24-19-29-26-14-10-9-13-25(24)26/h6-14,19,22,29H,4-5,15-18,20-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,33,2,3,25,24,26,18,19,23,27,17,20,11,4,10,30,13,21,6,31,22,12,16,15,28,7,14,5,9,29,8/E:(2,3)(7,8)(11,12)/rA:33nCCCCNCCONCCCCNCCCCCCCCCCCCCCOCCCC/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;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4273 |
Area: | 738.768 |
Solvation: | -4.04186 |
Coulombic: | -46.3364 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 447.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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