methyl 1H-indole-3-carboxylate

C10H9NO2 — CID 589098

IUPACmethyl 1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKeyQXAUTQFAWKKNLM-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.95
Rot. Bonds1

About methyl 1H-indole-3-carboxylate

methyl 1H-indole-3-carboxylate (PubChem CID 589098) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is methyl 1H-indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1H-indole-3-carboxylate
PubChem CID589098
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Namemethyl 1H-indole-3-carboxylate
SMILESCOC(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKeyQXAUTQFAWKKNLM-UHFFFAOYSA-N
XLogP1.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 1H-indole-3-carboxylate?
The IUPAC name of methyl 1H-indole-3-carboxylate (CID 589098) is methyl 1H-indole-3-carboxylate.
What is the SMILES notation for methyl 1H-indole-3-carboxylate?
The canonical SMILES for methyl 1H-indole-3-carboxylate is COC(=O)c1c[nH]c2ccccc12.
What is the InChIKey of methyl 1H-indole-3-carboxylate?
The InChIKey is QXAUTQFAWKKNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3.
What are the key properties of methyl 1H-indole-3-carboxylate?
methyl 1H-indole-3-carboxylate has a molecular weight of 175.19 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1H-indole-3-carboxylate is sourced from PubChem (CID 589098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).