Chemical ID: 7201562

CC(C)CC(=O)N1CC[NH+](CC1)CC2=C[NH2+]C3C2C=CC=C3
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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