3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid

C16H19NO2 — CID 102604848

IUPAC3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
SMILESCc1ccn(CCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H19NO2/c1-13-10-12-17(15(13)16(18)19)11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10,12H,5-6,9,11H2,1H3,(H,18,19)
InChIKeyBOLLHKHJNLIEDU-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.52
Rot. Bonds6

About 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid

3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid (PubChem CID 102604848) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
PubChem CID102604848
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid
SMILESCc1ccn(CCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C16H19NO2/c1-13-10-12-17(15(13)16(18)19)11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10,12H,5-6,9,11H2,1H3,(H,18,19)
InChIKeyBOLLHKHJNLIEDU-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-hydroxypentyl)-3-methylpyrrole-2-carboxylic acid
CID 102604662
1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid
CID 102604606
1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone
CID 114334265
2-oxo-1-(4-phenylbutyl)pyridine-3-carboxylic acid
CID 114333958
1,9-diphenylnonan-5-one
CID 23467830
1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid
CID 102604584
carbonic acid;pentylbenzene
CID 157127683
4-phenylbutylbenzene
CID 141301927
[1-(4-phenylbutyl)indol-6-yl]methanamine
CID 102916392
(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide
CID 162266552
butylbenzene;carbonic acid
CID 158278492
1-butyl-3-(13-fluorotridecyl)pyrrole-2-carboxylic acid
CID 172775334

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid (CID 102604848) is 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid is Cc1ccn(CCCCc2ccccc2)c1C(=O)O.
What is the InChIKey of 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid?
The InChIKey is BOLLHKHJNLIEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-13-10-12-17(15(13)16(18)19)11-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10,12H,5-6,9,11H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid?
3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-phenylbutyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 102604848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).