NP-MRD: Showing NP-Card for 2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid (NP0317388)

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Record Information

Version

2.0

Created at

2022-09-11 17:15:06 UTC

Updated at

2022-09-11 17:15:06 UTC

NP-MRD ID

NP0317388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid

Description

2-{[1-Hydroxy-2,2-bis(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)-N-methyl-3-oxopropanimidic acid belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid is found in Pseudallescheria ellipsoidea. Based on a literature review very few articles have been published on 2-{[1-hydroxy-2,2-bis(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)-N-methyl-3-oxopropanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219152D          

 39 44  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112219152D          

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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 20 28  1  0  0  0  0
 23 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 31 39  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN=C(O)C(N=C(O)C(C)(C1=CNC2=CC=CC=C12)C1=CNC2=CC=CC=C12)C(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H27N5O3/c1-31(22-16-34-25-13-7-4-10-19(22)25,23-17-35-26-14-8-5-11-20(23)26)30(39)36-27(29(38)32-2)28(37)21-15-33-24-12-6-3-9-18(21)24/h3-17,27,33-35H,1-2H3,(H,32,38)(H,36,39)

> <INCHI_KEY>
YYJAIURBLXTPFP-UHFFFAOYSA-N

> <FORMULA>
C31H27N5O3

> <MOLECULAR_WEIGHT>
517.589

> <EXACT_MASS>
517.211389749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.586592857673736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-hydroxy-2,2-bis(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)-N-methyl-3-oxopropanimidic acid

> <JCHEM_LOGP>
3.1926771523819997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.749715610838974

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.2664780904795565

> <JCHEM_PKA_STRONGEST_BASIC>
12.256125955981934

> <JCHEM_POLAR_SURFACE_AREA>
129.61999999999998

> <JCHEM_REFRACTIVITY>
160.65299999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-hydroxy-2,2-bis(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)-N-methyl-3-oxopropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.442  -0.580   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.411  -1.724   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.887  -3.189   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.393  -3.509   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.333  -5.798   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.839  -6.118   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.869  -4.974   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.315  -7.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.779  -7.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.791  -9.048   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.885 -10.293   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.791 -11.539   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.255 -11.063   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.589 -11.833   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.923 -11.063   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.923  -9.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.589  -8.753   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.255  -9.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.850  -8.059   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.396  -7.154   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.642  -8.059   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.166  -9.523   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.936 -10.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.166 -12.191   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.374 -12.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.144 -10.857   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.374  -9.523   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.680  -5.158   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   20                                             
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   14                                                  
CONECT   20    9   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20   23                                                  
CONECT   29    5   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   31   34                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
2-{[1-hydroxy-2,2-bis(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)-N-methyl-3-oxopropanimidate	Generator

Chemical Formula

C₃₁H₂₇N₅O₃

Average Mass

517.5890 Da

Monoisotopic Mass

517.21139 Da

IUPAC Name

2-{[1-hydroxy-2,2-bis(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)-N-methyl-3-oxopropanimidic acid

Traditional Name

2-{[1-hydroxy-2,2-bis(1H-indol-3-yl)propylidene]amino}-3-(1H-indol-3-yl)-N-methyl-3-oxopropanimidic acid

CAS Registry Number

Not Available

SMILES

CN=C(O)C(N=C(O)C(C)(C1=CNC2=CC=CC=C12)C1=CNC2=CC=CC=C12)C(=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C31H27N5O3/c1-31(22-16-34-25-13-7-4-10-19(22)25,23-17-35-26-14-8-5-11-20(23)26)30(39)36-27(29(38)32-2)28(37)21-15-33-24-12-6-3-9-18(21)24/h3-17,27,33-35H,1-2H3,(H,32,38)(H,36,39)

InChI Key

YYJAIURBLXTPFP-UHFFFAOYSA-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
Pseudallescheria ellipsoidea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Aryl alkyl ketone
Aryl ketone
Benzenoid
Substituted pyrrole
Beta-hydroxy ketone
Heteroaromatic compound
Vinylogous amide
Pyrrole
Ketone
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	3.19	ChemAxon
pKa (Strongest Acidic)	-5.3	ChemAxon
pKa (Strongest Basic)	12.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	129.62 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	160.65 m³·mol⁻¹	ChemAxon
Polarizability	55.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

162911794

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid (NP0317388)

MOL for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)

3D MOL for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)

3D SDF for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)

3D-SDF for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)

PDB for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)

3D PDB for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)

SMILES for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)

INCHI for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)

Structure for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)

3D Structure for NP0317388 (2-{[1-hydroxy-2,2-bis(1h-indol-3-yl)propylidene]amino}-3-(1h-indol-3-yl)-n-methyl-3-oxopropanimidic acid)