methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate

C14H13NO3 — CID 1489203

IUPACmethyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1
InChIInChI=1S/C14H13NO3/c1-18-14(17)12-8-11(9-15-12)13(16)7-10-5-3-2-4-6-10/h2-6,8-9,15H,7H2,1H3
InChIKeyZJNOHZUYPLJTGK-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.23
Rot. Bonds4

About methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate

methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate (PubChem CID 1489203) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
PubChem CID1489203
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1
InChIInChI=1S/C14H13NO3/c1-18-14(17)12-8-11(9-15-12)13(16)7-10-5-3-2-4-6-10/h2-6,8-9,15H,7H2,1H3
InChIKeyZJNOHZUYPLJTGK-UHFFFAOYSA-N
XLogP2.23
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate (CID 1489203) is methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1.
What is the InChIKey of methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate?
The InChIKey is ZJNOHZUYPLJTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-18-14(17)12-8-11(9-15-12)13(16)7-10-5-3-2-4-6-10/h2-6,8-9,15H,7H2,1H3.
What are the key properties of methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate?
methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylacetyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 1489203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).