2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid

C16H19NO2 — CID 135008087

IUPAC2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid
SMILESCCCCn1cc(CC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-3-9-17-12-13(11-16(18)19)10-15(17)14-7-5-4-6-8-14/h4-8,10,12H,2-3,9,11H2,1H3,(H,18,19)
InChIKeyUEKJHJHHPTVXNC-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.58
Rot. Bonds6

About 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid

2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid (PubChem CID 135008087) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid
PubChem CID135008087
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid
SMILESCCCCn1cc(CC(=O)O)cc1-c1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-3-9-17-12-13(11-16(18)19)10-15(17)14-7-5-4-6-8-14/h4-8,10,12H,2-3,9,11H2,1H3,(H,18,19)
InChIKeyUEKJHJHHPTVXNC-UHFFFAOYSA-N
XLogP3.58
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid?
The IUPAC name of 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid (CID 135008087) is 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid?
The canonical SMILES for 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid is CCCCn1cc(CC(=O)O)cc1-c1ccccc1.
What is the InChIKey of 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid?
The InChIKey is UEKJHJHHPTVXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-3-9-17-12-13(11-16(18)19)10-15(17)14-7-5-4-6-8-14/h4-8,10,12H,2-3,9,11H2,1H3,(H,18,19).
What are the key properties of 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid?
2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid has a molecular weight of 257.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-phenylpyrrol-3-yl)acetic acid is sourced from PubChem (CID 135008087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).