7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid

C18H22N2O3 — CID 22415332

IUPAC7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCn1cccc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H22N2O3/c21-17(22)12-6-1-2-7-13-20-14-8-11-16(20)18(23)19-15-9-4-3-5-10-15/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,19,23)(H,21,22)
InChIKeyHCPLPXQDAYFYCK-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.78
Rot. Bonds9

About 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid

7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid (PubChem CID 22415332) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid
PubChem CID22415332
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCn1cccc1C(=O)Nc1ccccc1
InChIInChI=1S/C18H22N2O3/c21-17(22)12-6-1-2-7-13-20-14-8-11-16(20)18(23)19-15-9-4-3-5-10-15/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,19,23)(H,21,22)
InChIKeyHCPLPXQDAYFYCK-UHFFFAOYSA-N
XLogP3.78
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid?
The IUPAC name of 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid (CID 22415332) is 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid is O=C(O)CCCCCCn1cccc1C(=O)Nc1ccccc1.
What is the InChIKey of 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid?
The InChIKey is HCPLPXQDAYFYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-17(22)12-6-1-2-7-13-20-14-8-11-16(20)18(23)19-15-9-4-3-5-10-15/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,19,23)(H,21,22).
What are the key properties of 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid?
7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(phenylcarbamoyl)pyrrol-1-yl]heptanoic acid is sourced from PubChem (CID 22415332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).