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Chemical ID: 4521506
Chemical ID:
4521506
Name [?]:
1-ethyl-2,3,3-trimethyl-indole
SMILES [?]:
CC[N+]1=C(C(c2c1cccc2)(C)C)C
InChi [?]:
InChI=1/C13H18N/c1-5-14-10(2)13(3,4)11-8-6-7-9-12(11)14/h6-9H,5H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,14,12,13,2,10,9,11,8,4,6,7,5,3/E:(3,4)/CRV:14+1/rA:14nCCN+CCCCCCCCCCC/rB:s1;s2;d3;s4;s5;s3s6;d7;s8;d9;d6s10;s5;s5;s4;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N+ |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -15.3785 |
Area: | 359.503 |
Solvation: | -24.366 |
Coulombic: | 16.8415 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 188.289 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.7 |
LogP (Chemaxon): | 0.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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