(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

C13H19BrN2O2 — CID 43641435

IUPAC(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCn1cc(Br)cc1C(=O)N1CCC(CO)CC1
InChIInChI=1S/C13H19BrN2O2/c1-2-15-8-11(14)7-12(15)13(18)16-5-3-10(9-17)4-6-16/h7-8,10,17H,2-6,9H2,1H3
InChIKeyYOTDQOZHCOAPMF-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.12
Rot. Bonds3

About (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 43641435) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID43641435
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCn1cc(Br)cc1C(=O)N1CCC(CO)CC1
InChIInChI=1S/C13H19BrN2O2/c1-2-15-8-11(14)7-12(15)13(18)16-5-3-10(9-17)4-6-16/h7-8,10,17H,2-6,9H2,1H3
InChIKeyYOTDQOZHCOAPMF-UHFFFAOYSA-N
XLogP2.12
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 43639622
3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
CID 62217490
1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid
CID 43639541
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641438
(4-bromo-1-propylpyrrol-2-yl)-(4-ethylpiperidin-1-yl)methanone
CID 54877993
(4-amino-3,3-dimethylpiperidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone;hydrochloride
CID 120817530
2-[1-(4-bromo-1-propylpyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 60956321
(4-bromo-1-ethylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43640671
(4-bromo-1-ethylpyrrol-2-yl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63656389
(4-bromo-1-ethylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304407
(3-amino-4-methylpyrrolidin-1-yl)-(4-bromo-1-ethylpyrrol-2-yl)methanone
CID 103575979
(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone
CID 115661665

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 43641435) is (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is CCn1cc(Br)cc1C(=O)N1CCC(CO)CC1.
What is the InChIKey of (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is YOTDQOZHCOAPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-15-8-11(14)7-12(15)13(18)16-5-3-10(9-17)4-6-16/h7-8,10,17H,2-6,9H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 315.21 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 43641435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).