2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid

C13H13NO2 — CID 84756212

IUPAC2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc[nH]c1CCc1ccccc1
InChIInChI=1S/C13H13NO2/c15-13(16)11-8-9-14-12(11)7-6-10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2,(H,15,16)
InChIKeyGXPAYTCIHBTPPI-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.50
Rot. Bonds4

About 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid

2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid (PubChem CID 84756212) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid
PubChem CID84756212
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc[nH]c1CCc1ccccc1
InChIInChI=1S/C13H13NO2/c15-13(16)11-8-9-14-12(11)7-6-10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2,(H,15,16)
InChIKeyGXPAYTCIHBTPPI-UHFFFAOYSA-N
XLogP2.50
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-bromoanilino)methyl]-1H-pyrrole-3-carboxylic acid
CID 114285283
2-[(4-methoxyphenyl)methyl]-1H-pyrrole-3-carboxylic acid
CID 96599946
benzene;2-phenylethylbenzene
CID 18982764
4-(2-phenylethyl)-1H-pyrrole-2-carboxylic acid
CID 11845294
4-(2-phenylethyl)-1H-indole-3-carboxylic acid
CID 174560063
2-ethyl-5-(2-phenylethyl)benzene-1,3-dicarboxylic acid
CID 175316956
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
3-[3-carboxy-6-hydroxy-2-(2-phenylethyl)phenyl]sulfanyl-4-hydroxy-2-(2-phenylethyl)benzoic acid
CID 70358740
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
2-(3-benzoyl-1H-pyrrol-2-yl)acetic acid
CID 86174561
2-oxo-3-phenyl-1H-pyridine-4-carboxylic acid
CID 46314978
hafnium;2-phenylethylbenzene
CID 173109801

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid (CID 84756212) is 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid is O=C(O)c1cc[nH]c1CCc1ccccc1.
What is the InChIKey of 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid?
The InChIKey is GXPAYTCIHBTPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c15-13(16)11-8-9-14-12(11)7-6-10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2,(H,15,16).
What are the key properties of 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid?
2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 84756212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).