1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone

C18H20N2O — CID 171349940

IUPAC1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C)c(C)n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C18H20N2O/c1-12-10-18(14(3)21)20(13(12)2)9-8-15-11-19-17-7-5-4-6-16(15)17/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeyDGEOCTWMZQETTP-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.03
Rot. Bonds4

About 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone

1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone (PubChem CID 171349940) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone
PubChem CID171349940
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone
SMILESCC(=O)c1cc(C)c(C)n1CCc1c[nH]c2ccccc12
InChIInChI=1S/C18H20N2O/c1-12-10-18(14(3)21)20(13(12)2)9-8-15-11-19-17-7-5-4-6-16(15)17/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeyDGEOCTWMZQETTP-UHFFFAOYSA-N
XLogP4.03
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone (CID 171349940) is 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone is CC(=O)c1cc(C)c(C)n1CCc1c[nH]c2ccccc12.
What is the InChIKey of 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone?
The InChIKey is DGEOCTWMZQETTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-12-10-18(14(3)21)20(13(12)2)9-8-15-11-19-17-7-5-4-6-16(15)17/h4-7,10-11,19H,8-9H2,1-3H3.
What are the key properties of 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone?
1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone has a molecular weight of 280.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(1H-indol-3-yl)ethyl]-4,5-dimethylpyrrol-2-yl]ethanone is sourced from PubChem (CID 171349940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).