1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone

C19H22N2O2 — CID 3236990

IUPAC1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone
SMILESO=C(c1ccccc1)c1cccn1CC(=O)N1CCCCCC1
InChIInChI=1S/C19H22N2O2/c22-18(20-12-6-1-2-7-13-20)15-21-14-8-11-17(21)19(23)16-9-4-3-5-10-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2
InChIKeyMRBQZIBRBKXQIV-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.12
Rot. Bonds4

About 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone

1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone (PubChem CID 3236990) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone
PubChem CID3236990
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone
SMILESO=C(c1ccccc1)c1cccn1CC(=O)N1CCCCCC1
InChIInChI=1S/C19H22N2O2/c22-18(20-12-6-1-2-7-13-20)15-21-14-8-11-17(21)19(23)16-9-4-3-5-10-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2
InChIKeyMRBQZIBRBKXQIV-UHFFFAOYSA-N
XLogP3.12
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone (CID 3236990) is 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone is O=C(c1ccccc1)c1cccn1CC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone?
The InChIKey is MRBQZIBRBKXQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-18(20-12-6-1-2-7-13-20)15-21-14-8-11-17(21)19(23)16-9-4-3-5-10-16/h3-5,8-11,14H,1-2,6-7,12-13,15H2.
What are the key properties of 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone?
1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone has a molecular weight of 310.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2-benzoylpyrrol-1-yl)ethanone is sourced from PubChem (CID 3236990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).