1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid

C14H15NO3 — CID 82085719

IUPAC1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1CCO
InChIInChI=1S/C14H15NO3/c1-10-12(14(17)18)9-13(15(10)7-8-16)11-5-3-2-4-6-11/h2-6,9,16H,7-8H2,1H3,(H,17,18)
InChIKeyFSQDGOLWMXPHDA-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.15
Rot. Bonds4

About 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid

1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid (PubChem CID 82085719) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
PubChem CID82085719
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1CCO
InChIInChI=1S/C14H15NO3/c1-10-12(14(17)18)9-13(15(10)7-8-16)11-5-3-2-4-6-11/h2-6,9,16H,7-8H2,1H3,(H,17,18)
InChIKeyFSQDGOLWMXPHDA-UHFFFAOYSA-N
XLogP2.15
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid (CID 82085719) is 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccccc2)n1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid?
The InChIKey is FSQDGOLWMXPHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-12(14(17)18)9-13(15(10)7-8-16)11-5-3-2-4-6-11/h2-6,9,16H,7-8H2,1H3,(H,17,18).
What are the key properties of 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid?
1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82085719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).