1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone

C15H17NO — CID 70840684

IUPAC1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C15H17NO/c1-11(2)13-6-8-14(9-7-13)16-10-4-5-15(16)12(3)17/h4-11H,1-3H3
InChIKeyNSPJIMZCHHZNDD-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.80
Rot. Bonds3

About 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone

1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone (PubChem CID 70840684) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone
PubChem CID70840684
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone
SMILESCC(=O)c1cccn1-c1ccc(C(C)C)cc1
InChIInChI=1S/C15H17NO/c1-11(2)13-6-8-14(9-7-13)16-10-4-5-15(16)12(3)17/h4-11H,1-3H3
InChIKeyNSPJIMZCHHZNDD-UHFFFAOYSA-N
XLogP3.80
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone (CID 70840684) is 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone is CC(=O)c1cccn1-c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone?
The InChIKey is NSPJIMZCHHZNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11(2)13-6-8-14(9-7-13)16-10-4-5-15(16)12(3)17/h4-11H,1-3H3.
What are the key properties of 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone?
1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone has a molecular weight of 227.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-propan-2-ylphenyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 70840684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).