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Chemical ID: 7201562
Chemical ID:
7201562
Name [?]:
1-[4-(3a,7a-dihydroindol-3-ylmethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-3-methyl-butan-1-one
SMILES [?]:
CC(C)CC(=O)N1CC[NH+](CC1)CC2=C[NH2+]C3C2C=CC=C3
InChi [?]:
InChI=1/C18H27N3O/c1-14(2)11-18(22)21-9-7-20(8-10-21)13-15-12-19-17-6-4-3-5-16(15)17/h3-6,12,14,16-17,19H,7-11,13H2,1-2H3/p+2
InChi Info:
AuxInfo=1/1/N:1,3,20,21,19,22,9,11,8,12,4,15,13,2,14,18,17,5,16,10,7,6/E:(1,2)(7,8)(9,10)/rA:22cCCCCCONCCN+CCCCCN+CCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;d14;s15;s16;s14s17;s18;d19;s20;s17d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H29N3O+2 |
All Atoms: | 51 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -87.551 |
Area: | 511.611 |
Solvation: | -100.341 |
Coulombic: | 87.4659 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 303.442 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.38 |
LogP (Chemaxon): | 1.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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