1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C21H28N2O3 — CID 99809701

IUPAC1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C(=O)N2CCCCC[C@@H]2c2ccc(C)o2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H28N2O3/c1-5-16-19(15(4)24)14(3)22-20(16)21(25)23-12-8-6-7-9-17(23)18-11-10-13(2)26-18/h10-11,17,22H,5-9,12H2,1-4H3/t17-/m1/s1
InChIKeyVIOIOVNYPOXNJD-QGZVFWFLSA-N
MW356.47 g/mol
LogP4.75
Rot. Bonds4

About 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 99809701) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
PubChem CID99809701
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone
SMILESCCc1c(C(=O)N2CCCCC[C@@H]2c2ccc(C)o2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H28N2O3/c1-5-16-19(15(4)24)14(3)22-20(16)21(25)23-12-8-6-7-9-17(23)18-11-10-13(2)26-18/h10-11,17,22H,5-9,12H2,1-4H3/t17-/m1/s1
InChIKeyVIOIOVNYPOXNJD-QGZVFWFLSA-N
XLogP4.75
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 99809701) is 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CCc1c(C(=O)N2CCCCC[C@@H]2c2ccc(C)o2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
The InChIKey is VIOIOVNYPOXNJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-16-19(15(4)24)14(3)22-20(16)21(25)23-12-8-6-7-9-17(23)18-11-10-13(2)26-18/h10-11,17,22H,5-9,12H2,1-4H3/t17-/m1/s1.
What are the key properties of 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone?
1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-2-methyl-5-[(2R)-2-(5-methylfuran-2-yl)azepane-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 99809701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).