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Showing NP-Card for 7F-N-acetyltryptamine (NP0332391)

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Record Information
Version1.0
Created at2024-01-19 08:17:20 UTC
Updated at2024-04-19 10:04:52 UTC
NP-MRD IDNP0332391
Secondary Accession NumbersNone
Natural Product Identification
Common Name7F-N-acetyltryptamine
Description Based on a literature review very few articles have been published on (Z)-N-[2-(7-fluoro-1H-indol-3-yl)ethyl]ethanimidic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332391 (7F-N-acetyltryptamine)


  Mrv2104 01192408172D          

 16 17  0  0  0  0            999 V2000
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
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3D MOL for NP0332391 (7F-N-acetyltryptamine)

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3D SDF for NP0332391 (7F-N-acetyltryptamine)

  Mrv2104 01192408172D          

 16 17  0  0  0  0            999 V2000
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.9537    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332391

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NCCC1=CNC2=C1C=CC=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2O/c1-8(16)14-6-5-9-7-15-12-10(9)3-2-4-11(12)13/h2-4,7,15H,5-6H2,1H3,(H,14,16)

> <INCHI_KEY>
GIWQUPJCAQHBMC-UHFFFAOYSA-N

> <FORMULA>
C12H13FN2O

> <MOLECULAR_WEIGHT>
220.247

> <EXACT_MASS>
220.10119121

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.737393823199916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(7-fluoro-1H-indol-3-yl)ethyl]acetamide

> <JCHEM_LOGP>
1.4479859893333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.852605777005389

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.464053710313783

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5688554063417004

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
60.033100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(7-fluoro-1H-indol-3-yl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332391 (7F-N-acetyltryptamine)
Download
PDB for NP0332391 (7F-N-acetyltryptamine)
HEADER    PROTEIN                                 19-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JAN-24         0                                  
HETATM    1  C   UNK     0      -7.855  -1.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.521  -2.305   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.188  -1.535   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.854  -2.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.520  -1.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.187  -2.305   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.026  -3.836   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.481  -4.156   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.251  -2.823   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.220  -1.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.696  -0.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.203   0.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.233  -1.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.757  -2.502   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       3.788  -3.647   0.000  0.00  0.00           F+0
HETATM   16  O   UNK     0      -6.521  -3.845   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

Download
3D PDB for NP0332391 (7F-N-acetyltryptamine)
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SMILES for NP0332391 (7F-N-acetyltryptamine)
CC(=O)NCCC1=CNC2=C1C=CC=C2F
Download
INCHI for NP0332391 (7F-N-acetyltryptamine)
InChI=1S/C12H13FN2O/c1-8(16)14-6-5-9-7-15-12-10(9)3-2-4-11(12)13/h2-4,7,15H,5-6H2,1H3,(H,14,16)
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Synonyms
ValueSource
(Z)-N-[2-(7-Fluoro-1H-indol-3-yl)ethyl]ethanimidateGenerator
Chemical FormulaC12H13FN2O
Average Mass220.2470 Da
Monoisotopic Mass220.10119 Da
IUPAC NameN-[2-(7-fluoro-1H-indol-3-yl)ethyl]acetamide
Traditional NameN-[2-(7-fluoro-1H-indol-3-yl)ethyl]acetamide
CAS Registry NumberNot Available
SMILES
CC(=O)NCCC1=CNC2=C1C=CC=C2F
InChI Identifier
InChI=1S/C12H13FN2O/c1-8(16)14-6-5-9-7-15-12-10(9)3-2-4-11(12)13/h2-4,7,15H,5-6H2,1H3,(H,14,16)
InChI KeyGIWQUPJCAQHBMC-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[19F, ] NMR Spectrum (2D, 376 MHz, C2D6OS, experimental)msaalim@tju.edu.cnNot AvailableNot Available2024-01-19View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.45ChemAxon
pKa (Strongest Acidic)14.46ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.03 m³·mol⁻¹ChemAxon
Polarizability22.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162744826  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available