(4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone

C14H21BrN2O3 — CID 71994005

IUPAC(4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCCOCC1CCN(C(=O)c2cc(Br)cn2C)C1
InChIInChI=1S/C14H21BrN2O3/c1-16-9-12(15)7-13(16)14(18)17-4-3-11(8-17)10-20-6-5-19-2/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyABVWYEQNHILFAK-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.91
Rot. Bonds6

About (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone

(4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 71994005) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID71994005
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name(4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCCOCC1CCN(C(=O)c2cc(Br)cn2C)C1
InChIInChI=1S/C14H21BrN2O3/c1-16-9-12(15)7-13(16)14(18)17-4-3-11(8-17)10-20-6-5-19-2/h7,9,11H,3-6,8,10H2,1-2H3
InChIKeyABVWYEQNHILFAK-UHFFFAOYSA-N
XLogP1.91
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-1-methylpyrrol-2-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 112695890
(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918294
(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone
CID 49093115
(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483261
(4-bromo-1-methylpyrrol-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669629
[(3S)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 95782192
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
CID 54916661
ethyl 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 43409185
(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 96565183
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone (CID 71994005) is (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone is COCCOCC1CCN(C(=O)c2cc(Br)cn2C)C1.
What is the InChIKey of (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ABVWYEQNHILFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-16-9-12(15)7-13(16)14(18)17-4-3-11(8-17)10-20-6-5-19-2/h7,9,11H,3-6,8,10H2,1-2H3.
What are the key properties of (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone?
(4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 345.24 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrrol-2-yl)-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71994005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).