NP-MRD: Showing NP-Card for (2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid (NP0293961)

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Record Information

Version

2.0

Created at

2022-09-10 02:15:42 UTC

Updated at

2022-09-10 02:15:42 UTC

NP-MRD ID

NP0293961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid

Description

2Beta-[(1S)-1-Hydroxy-1-(methoxymethyl)-4,5-dimethyl-4-hexenyl]-2,3-dihydro-1H-indole-5-carboxamide belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole. (2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid is found in Streptomyces nitrosporeus. Based on a literature review very few articles have been published on 2beta-[(1S)-1-Hydroxy-1-(methoxymethyl)-4,5-dimethyl-4-hexenyl]-2,3-dihydro-1H-indole-5-carboxamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
    7.7732    0.6174    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    1.3066    0.8551 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    1.3871    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    2.3830    2.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038    0.5357    0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -0.4535   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -1.2500   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -1.0451   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -0.0484    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.7233    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849   -0.0974    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549   -0.7779   -0.1790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6097   -1.3943    0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4921   -2.2817    1.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322   -0.3714    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    0.6775   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    1.6652   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    2.4818    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    1.8622   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2722    1.0398   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    2.8333   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -2.1549   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -2.8477   -1.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -3.8286   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -1.7302   -0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2898    3.2938    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637   -0.6040   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -2.0252   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    1.5088    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.7173    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250    0.9344    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -0.0236   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311   -2.8050    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    0.1285    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6006   -0.8538    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9366    1.2755   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.2498   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    3.4449    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    1.9910    1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782    2.7668    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1490   -0.0237   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.2779   -2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3111    1.1728   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    3.8566   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    2.8171    0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0399    2.5662   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -1.4847   -2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468   -2.9079   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362   -4.6176   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802   -4.3566   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -3.3969    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -2.6997   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 19 21  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  2  0
 10  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 25  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
 25 12  1  0
  8  9  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 22 47  1  0
 22 48  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 12 32  1  6
 11 30  1  0
 11 31  1  0
 10 29  1  0
  6 27  1  0
  7 28  1  0
 25 52  1  0
  4 26  1  0
  2  1  1  0
M  END


  Mrv1652309102204152D          

 24 25  0  0  1  0            999 V2000
    0.5433    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   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
  4  3  1  6  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13  4  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@](O)(CCC(C)=C(C)C)[C@H]1CC2=CC(=CC=C2N1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O3/c1-12(2)13(3)7-8-19(23,11-24-4)17-10-15-9-14(18(20)22)5-6-16(15)21-17/h5-6,9,17,21,23H,7-8,10-11H2,1-4H3,(H2,20,22)/t17-,19-/m1/s1

> <INCHI_KEY>
OTZRBYNNRWOBRT-IEBWSBKVSA-N

> <FORMULA>
C19H28N2O3

> <MOLECULAR_WEIGHT>
332.444

> <EXACT_MASS>
332.20999277

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.99453372028005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboximidic acid

> <JCHEM_LOGP>
2.8002194356666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.420091059311488

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12400639554291

> <JCHEM_PKA_STRONGEST_BASIC>
7.019868286153685

> <JCHEM_POLAR_SURFACE_AREA>
85.57000000000001

> <JCHEM_REFRACTIVITY>
108.89839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.014   2.547   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.014   1.007   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.320   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.320  -2.843   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.860  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.170  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.940  -1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.480  -1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.170   0.031   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.591   1.777   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       8.925  -0.533   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   13                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   15   24                                                  
CONECT   24   23   13                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
2b-[(1S)-1-Hydroxy-1-(methoxymethyl)-4,5-dimethyl-4-hexenyl]-2,3-dihydro-1H-indole-5-carboxamide	Generator
2Β-[(1S)-1-hydroxy-1-(methoxymethyl)-4,5-dimethyl-4-hexenyl]-2,3-dihydro-1H-indole-5-carboxamide	Generator

Chemical Formula

C₁₉H₂₈N₂O₃

Average Mass

332.4440 Da

Monoisotopic Mass

332.20999 Da

IUPAC Name

(2R)-2-[(2S)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboximidic acid

Traditional Name

(2R)-2-[(2S)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1H-indole-5-carboximidic acid

CAS Registry Number

Not Available

SMILES

COC[C@](O)(CCC(C)=C(C)C)[C@H]1CC2=CC(=CC=C2N1)C(O)=N

InChI Identifier

InChI=1S/C19H28N2O3/c1-12(2)13(3)7-8-19(23,11-24-4)17-10-15-9-14(18(20)22)5-6-16(15)21-17/h5-6,9,17,21,23H,7-8,10-11H2,1-4H3,(H2,20,22)/t17-,19-/m1/s1

InChI Key

OTZRBYNNRWOBRT-IEBWSBKVSA-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
Streptomyces nitrosporeus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxamides and derivatives. Indolecarboxamides and derivatives are compounds containing a carboxamide group attached to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxamides and derivatives

Alternative Parents

Substituents

Indolecarboxamide derivative
Dihydroindole
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Secondary amine
Amine
Alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
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	2.8	ChemAxon
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	7.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	85.57 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.9 m³·mol⁻¹	ChemAxon
Polarizability	37.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

8557558

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10382115

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid (NP0293961)

MOL for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)

3D MOL for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)

3D SDF for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)

3D-SDF for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)

PDB for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)

3D PDB for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)

SMILES for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)

INCHI for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)

Structure for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)

3D Structure for NP0293961 ((2r)-2-[(2s)-2-hydroxy-1-methoxy-5,6-dimethylhept-5-en-2-yl]-2,3-dihydro-1h-indole-5-carboximidic acid)