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Showing NP-Card for alpha-Methoxy-1H-indole-3-propanoic acid (NP0335944)

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Record Information
Version2.0
Created at2024-09-11 03:58:38 UTC
Updated at2024-09-11 03:58:38 UTC
NP-MRD IDNP0335944
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha-Methoxy-1H-indole-3-propanoic acid
DescriptionAlpha-Methoxy-1H-indole-3-propanoic 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. Based on a literature review very few articles have been published on alpha-Methoxy-1H-indole-3-propanoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335944 (alpha-Methoxy-1H-indole-3-propanoic acid)


  Mrv2104 05262306302D          

 16 17  0  0  0  0            999 V2000
   -0.9851   -1.0568    0.0000 C   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
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
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3D MOL for NP0335944 (alpha-Methoxy-1H-indole-3-propanoic acid)

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3D SDF for NP0335944 (alpha-Methoxy-1H-indole-3-propanoic acid)

  Mrv2104 05262306302D          

 16 17  0  0  0  0            999 V2000
   -0.9851   -1.0568    0.0000 C   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
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)

> <INCHI_KEY>
WTRLCCDSRUPILA-UHFFFAOYNA-N

> <FORMULA>
C12H13NO3

> <MOLECULAR_WEIGHT>
219.24

> <EXACT_MASS>
219.089543283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.51837523653746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-2-methoxypropanoic acid

> <JCHEM_LOGP>
1.9263853463333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.144013755510468

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201281319458144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195296842796261

> <JCHEM_POLAR_SURFACE_AREA>
62.32000000000001

> <JCHEM_REFRACTIVITY>
59.296500000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)-2-methoxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335944 (alpha-Methoxy-1H-indole-3-propanoic acid)
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PDB for NP0335944 (alpha-Methoxy-1H-indole-3-propanoic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.887   0.956   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.393   0.636   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.411   2.421   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.332  -1.653   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   10                                                       
CONECT    6    8   11                                                       
CONECT    7    8   13                                                       
CONECT    8    6    7    9                                                  
CONECT    9    4    8   10                                                  
CONECT   10    5    9   13                                                  
CONECT   11    6   12   16                                                  
CONECT   12   11   14   15                                                  
CONECT   13    7   10                                                       
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1   11                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0335944 (alpha-Methoxy-1H-indole-3-propanoic acid)
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SMILES for NP0335944 (alpha-Methoxy-1H-indole-3-propanoic acid)
COC(CC1=CNC2=CC=CC=C12)C(O)=O
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INCHI for NP0335944 (alpha-Methoxy-1H-indole-3-propanoic acid)
InChI=1/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)
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Synonyms
ValueSource
a-Methoxy-1H-indole-3-propanoateGenerator
a-Methoxy-1H-indole-3-propanoic acidGenerator
alpha-Methoxy-1H-indole-3-propanoateGenerator
Α-methoxy-1H-indole-3-propanoateGenerator
Α-methoxy-1H-indole-3-propanoic acidGenerator
Chemical FormulaC12H13NO3
Average Mass219.2400 Da
Monoisotopic Mass219.08954 Da
IUPAC Name3-(1H-indol-3-yl)-2-methoxypropanoic acid
Traditional Name3-(1H-indol-3-yl)-2-methoxypropanoic acid
CAS Registry NumberNot Available
SMILES
COC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)
InChI KeyWTRLCCDSRUPILA-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndoles  
Direct Parent3-alkylindoles  
Alternative Parents
Substituents
  • 3-alkylindole
    • 

  • Substituted pyrrole
    • 

  • Benzenoid
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.93ChemAxon
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity59.3 m³·mol⁻¹ChemAxon
Polarizability22.52 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References