(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

C17H19BrN2O2 — CID 52877254

IUPAC(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C17H19BrN2O2/c18-13-3-4-15-12(9-13)10-16(22-15)17(21)20-8-5-14(11-20)19-6-1-2-7-19/h3-4,9-10,14H,1-2,5-8,11H2/t14-/m0/s1
InChIKeyVQZRLKPYHKMMLH-AWEZNQCLSA-N
MW363.26 g/mol
LogP3.51
Rot. Bonds2

About (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone

(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (PubChem CID 52877254) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
PubChem CID52877254
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
SMILESO=C(c1cc2cc(Br)ccc2o1)N1CC[C@H](N2CCCC2)C1
InChIInChI=1S/C17H19BrN2O2/c18-13-3-4-15-12(9-13)10-16(22-15)17(21)20-8-5-14(11-20)19-6-1-2-7-19/h3-4,9-10,14H,1-2,5-8,11H2/t14-/m0/s1
InChIKeyVQZRLKPYHKMMLH-AWEZNQCLSA-N
XLogP3.51
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

1-benzofuran-2-yl-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56818112
(5-bromo-2-chlorophenyl)-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 95271389
(5-methyl-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997472
1-(5-bromo-1-benzofuran-2-carbonyl)piperidine-4-carbonitrile
CID 49062183
N-[1-(5-bromo-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 49264037
(2R)-1-(5-bromo-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
CID 95118501
(5-nitro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996770
(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone
CID 119414241
2-[4-(5-bromo-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 119247587
(5-bromo-1-benzofuran-2-yl)-[4-[(R)-hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 97014745
[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 78865868
furan-2-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947254

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone (CID 52877254) is (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is O=C(c1cc2cc(Br)ccc2o1)N1CC[C@H](N2CCCC2)C1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
The InChIKey is VQZRLKPYHKMMLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c18-13-3-4-15-12(9-13)10-16(22-15)17(21)20-8-5-14(11-20)19-6-1-2-7-19/h3-4,9-10,14H,1-2,5-8,11H2/t14-/m0/s1.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone?
(5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone has a molecular weight of 363.26 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 52877254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).