NP-MRD: Showing NP-Card for 2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione (NP0310802)

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Record Information

Version

2.0

Created at

2022-09-11 06:22:35 UTC

Updated at

2022-09-11 06:22:35 UTC

NP-MRD ID

NP0310802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione

Description

2-Imino-2'-(1H-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'H-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione is found in Tubastraea coccinea. 2-Imino-2'-(1H-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'H-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511192D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241511192D          

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 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  7 21  1  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
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  2  0  0  0  0
  7 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0310802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=N)N(C)C2(C(C3=CNC4=CC=CC=C34)C3(CC4=C2NC2=CC=CC=C42)N(C)C(=O)N(C)C3=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H27N7O3/c1-32-24(37)28(34(3)25(32)29)21(18-14-30-19-11-7-5-10-16(18)19)27(23(36)33(2)26(38)35(27)4)13-17-15-9-6-8-12-20(15)31-22(17)28/h5-12,14,21,29-31H,13H2,1-4H3

> <INCHI_KEY>
QKJPOADHHFUXBX-UHFFFAOYSA-N

> <FORMULA>
C28H27N7O3

> <MOLECULAR_WEIGHT>
509.57

> <EXACT_MASS>
509.217537757

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
53.23157312128036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-imino-2'-(1H-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'H-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.1156023396666677

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.227730411310187

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.557679374852203

> <JCHEM_PKA_STRONGEST_BASIC>
4.425171060806652

> <JCHEM_POLAR_SURFACE_AREA>
119.6

> <JCHEM_REFRACTIVITY>
151.34950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-imino-2'-(1H-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'H-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.783  -6.157   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.419  -4.560   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.879  -4.556   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.994  -5.913   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       4.407  -3.090   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.903  -3.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.656  -2.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.991  -1.422   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.838  -2.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.480  -3.728   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.985  -4.052   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.759  -2.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.266  -2.404   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.746  -0.941   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.719   0.207   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.211  -0.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.732  -1.573   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.996   0.118   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.664   0.892   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.328   0.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.324  -1.415   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.858  -1.887   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.956  -0.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.425  -0.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.197   0.935   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.711   2.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.242   2.013   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.865   0.605   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.161   1.649   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.639   3.174   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.668   1.965   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.200   3.527   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       9.434   0.630   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      11.152   1.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.401  -0.512   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.803  -1.810   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.899  -3.097   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.399  -2.893   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   21   37                                             
CONECT    8    7    9   18                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   12                                                  
CONECT   18    8   19   29   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20    7   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   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   18   36                                                  
CONECT   36   35                                                            
CONECT   37    7    2   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₇N₇O₃

Average Mass

509.5700 Da

Monoisotopic Mass

509.21754 Da

IUPAC Name

2-imino-2'-(1H-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'H-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione

Traditional Name

2-imino-2'-(1H-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'H-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione

CAS Registry Number

Not Available

SMILES

CN1C(=N)N(C)C2(C(C3=CNC4=CC=CC=C34)C3(CC4=C2NC2=CC=CC=C42)N(C)C(=O)N(C)C3=O)C1=O

InChI Identifier

InChI=1S/C28H27N7O3/c1-32-24(37)28(34(3)25(32)29)21(18-14-30-19-11-7-5-10-16(18)19)27(23(36)33(2)26(38)35(27)4)13-17-15-9-6-8-12-20(15)31-22(17)28/h5-12,14,21,29-31H,13H2,1-4H3

InChI Key

QKJPOADHHFUXBX-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
Tubastraea aurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Hydantoin
Alpha-amino acid or derivatives
3-alkylindole
Indole
N-acyl urea
Ureide
Imidazolidinone
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Dicarboximide
Imidazolidine
Urea
Carbonic acid derivative
Guanidine
Azacycle
Carboximidamide
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Imine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organooxygen 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	3.35	ALOGPS
logP	2.12	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	4.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	151.35 m³·mol⁻¹	ChemAxon
Polarizability	53.23 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione (NP0310802)

MOL for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)

3D MOL for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)

3D SDF for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)

3D-SDF for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)

PDB for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)

3D PDB for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)

SMILES for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)

INCHI for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)

Structure for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)

3D Structure for NP0310802 (2-imino-2'-(1h-indol-3-yl)-1,1'',3,3''-tetramethyl-4',9'-dihydro-2'h-dispiro[imidazolidine-4,1'-carbazole-3',4''-imidazolidine]-2'',5,5''-trione)