2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid

C16H17NO3 — CID 15877242

IUPAC2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid
SMILESCC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)O)c1C
InChIInChI=1S/C16H17NO3/c1-10-15(12(3)18)11(2)17(9-14(19)20)16(10)13-7-5-4-6-8-13/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyFBUYWQRCNRSHAX-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.06
Rot. Bonds4

About 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid

2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid (PubChem CID 15877242) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid
PubChem CID15877242
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid
SMILESCC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)O)c1C
InChIInChI=1S/C16H17NO3/c1-10-15(12(3)18)11(2)17(9-14(19)20)16(10)13-7-5-4-6-8-13/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyFBUYWQRCNRSHAX-UHFFFAOYSA-N
XLogP3.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_O(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid (CID 15877242) is 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid is CC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)O)c1C.
What is the InChIKey of 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid?
The InChIKey is FBUYWQRCNRSHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-15(12(3)18)11(2)17(9-14(19)20)16(10)13-7-5-4-6-8-13/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid?
2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid has a molecular weight of 271.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2,4-dimethyl-5-phenylpyrrol-1-yl)acetic acid is sourced from PubChem (CID 15877242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).