NP-MRD: Showing NP-Card for methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine (NP0323118)

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Record Information

Version

1.0

Created at

2022-09-12 02:20:37 UTC

Updated at

2022-09-12 02:20:37 UTC

NP-MRD ID

NP0323118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine

Description

Methyl({2-[(1S,3S)-3-methyl-3-[(E)-2-{3-[2-(methylamino)ethyl]-1H-indol-2-yl}ethenyl]-1-(2-methylprop-1-en-1-yl)-1H,2H,3H-benzo[b]pyrrolizin-9-yl]ethyl})amine belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine. methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine is found in Flindersia acuminata. Based on a literature review very few articles have been published on methyl({2-[(1S,3S)-3-methyl-3-[(E)-2-{3-[2-(methylamino)ethyl]-1H-indol-2-yl}ethenyl]-1-(2-methylprop-1-en-1-yl)-1H,2H,3H-benzo[b]pyrrolizin-9-yl]ethyl})amine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204202D          

 36 40  0  0  1  0            999 V2000
    5.9143   -3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -2.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172   -1.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652   -1.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201   -0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -0.3532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8589    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -1.5093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9337   -2.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3314   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1332   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -2.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -2.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1047   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
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 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
  9 29  1  0  0  0  0
  6 30  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  5 36  1  0  0  0  0
 31 36  1  0  0  0  0
M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122204202D          

 36 40  0  0  1  0            999 V2000
    5.9143   -3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623   -2.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0102    0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8192    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337    0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047   -0.0513    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
  9 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
  5 36  1  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCC1=C(NC2=CC=CC=C12)\C=C\[C@]1(C)C[C@@H](C=C(C)C)C2=C(CCNC)C3=CC=CC=C3N12

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N4/c1-22(2)20-23-21-32(3,36-30-13-9-7-11-26(30)27(31(23)36)16-19-34-5)17-14-29-25(15-18-33-4)24-10-6-8-12-28(24)35-29/h6-14,17,20,23,33-35H,15-16,18-19,21H2,1-5H3/b17-14+/t23-,32-/m1/s1

> <INCHI_KEY>
JIYVGYPPSVHWNN-KUWIZHBFSA-N

> <FORMULA>
C32H40N4

> <MOLECULAR_WEIGHT>
480.7

> <EXACT_MASS>
480.325297304

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.75485217859513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl(2-{2-[(E)-2-[(1S,3S)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1H,2H,3H-benzo[b]pyrrolizin-3-yl]ethenyl]-1H-indol-3-yl}ethyl)amine

> <JCHEM_LOGP>
6.067300196

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.12278940565735

> <JCHEM_PKA_STRONGEST_BASIC>
10.561287628939805

> <JCHEM_POLAR_SURFACE_AREA>
44.78

> <JCHEM_REFRACTIVITY>
155.26509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl(2-{2-[(E)-2-[(1S,3S)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1H,2H-benzo[b]pyrrolizin-3-yl]ethenyl]-1H-indol-3-yl}ethyl)amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      11.040  -5.790   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      10.010  -4.645   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.485  -3.181   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.455  -2.036   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.931  -0.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.026   0.674   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.486   0.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.716  -0.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.176  -0.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.337   0.872   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.337  -2.191   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.930  -2.817   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.610  -4.324   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.754  -5.354   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.434  -6.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.219  -4.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.899  -1.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.393  -1.353   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.249  -2.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.569  -3.889   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.576  -4.920   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.040  -4.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.232   0.179   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.014   1.084   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.147   2.616   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.554   3.242   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.800   2.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.639   0.805   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.669  -0.339   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       9.931   1.920   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      11.396   1.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.729   2.214   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.063   1.444   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.063  -0.096   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.729  -0.866   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.396  -0.096   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   29                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   29                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   17    9                                                  
CONECT   30    6   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    5   31                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀N₄

Average Mass

480.7000 Da

Monoisotopic Mass

480.32530 Da

IUPAC Name

methyl(2-{2-[(E)-2-[(1S,3S)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1H,2H,3H-benzo[b]pyrrolizin-3-yl]ethenyl]-1H-indol-3-yl}ethyl)amine

Traditional Name

methyl(2-{2-[(E)-2-[(1S,3S)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1H,2H-benzo[b]pyrrolizin-3-yl]ethenyl]-1H-indol-3-yl}ethyl)amine

CAS Registry Number

Not Available

SMILES

CNCCC1=C(NC2=CC=CC=C12)\C=C\[C@]1(C)C[C@@H](C=C(C)C)C2=C(CCNC)C3=CC=CC=C3N12

InChI Identifier

InChI=1S/C32H40N4/c1-22(2)20-23-21-32(3,36-30-13-9-7-11-26(30)27(31(23)36)16-19-34-5)17-14-29-25(15-18-33-4)24-10-6-8-12-28(24)35-29/h6-14,17,20,23,33-35H,15-16,18-19,21H2,1-5H3/b17-14+/t23-,32-/m1/s1

InChI Key

JIYVGYPPSVHWNN-KUWIZHBFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Flindersia acuminata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tryptamines and derivatives. Tryptamines and derivatives are compounds containing the tryptamine backbone, which is structurally characterized by an indole ring substituted at the 3-position by an ethanamine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Tryptamines and derivatives

Direct Parent

Tryptamines and derivatives

Alternative Parents

Substituents

Tryptamine
3-alkylindole
Indole
Pyrrolizine
Aralkylamine
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary aliphatic amine
Secondary amine
Azacycle
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.07	ChemAxon
pKa (Strongest Acidic)	16.12	ChemAxon
pKa (Strongest Basic)	10.56	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	44.78 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	155.27 m³·mol⁻¹	ChemAxon
Polarizability	58.75 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162871913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine (NP0323118)

MOL for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)

3D MOL for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)

3D SDF for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)

3D-SDF for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)

PDB for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)

3D PDB for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)

SMILES for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)

INCHI for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)

Structure for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)

3D Structure for NP0323118 (methyl(2-{2-[(1e)-2-[(1s,3s)-3-methyl-9-[2-(methylamino)ethyl]-1-(2-methylprop-1-en-1-yl)-1h,2h-benzo[b]pyrrolizin-3-yl]ethenyl]-1h-indol-3-yl}ethyl)amine)