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Methyl 3-indolecarboxylate

CAT: 0013-GTR19156766-01Size: 1 gDry Ice: NoHazardous: No
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Description
Methyl 3-indolecarboxylate is a natural product isolated from Heracleum candicans.
CAS Number
942-24-5
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (570.84 mM)
Smiles
COC (=O) c1c[nH]c2ccccc12
Molecular Formula
C10H9NO2
Molecular Weight
175.2
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Methyl indole-3-carboxylate

Methyl indole-3-carboxylate is the methyl ester of indole-3-carboxylic acid. It has a role as a metabolite. It is a member of indoles and a methyl ester. It is functionally related to an indole-3-carboxylic acid.

CAS Number942-24-5
PubChem CID589098
IUPAC Namemethyl 1H-indole-3-carboxylate
Molecular FormulaC10H9NO2
Molecular Weight175.18
XLogP2.6
Topological Polar Surface Area42.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity205
SMILES
COC(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKey
QXAUTQFAWKKNLM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl indole-3-carboxylate
CAS: 942-24-5
CID: 589098
Formula: C10H9NO2
MW: 175.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight175.18
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass175.063328530
Monoisotopic Mass175.063328530
Topological Polar Surface Area42.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity205
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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M22661-01Methyl 3-indolecarboxylate
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sc-207863Methyl 2-Bromo-3-cyclohexyl-6-indolecarboxylate
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