(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H16BrNO3 — CID 62370952

IUPAC(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(CO)C2)oc2ccc(Br)cc12
InChIInChI=1S/C15H16BrNO3/c1-9-12-6-11(16)2-3-13(12)20-14(9)15(19)17-5-4-10(7-17)8-18/h2-3,6,10,18H,4-5,7-8H2,1H3
InChIKeyYRITXRRORQNWPH-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.96
Rot. Bonds2

About (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone

(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 62370952) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID62370952
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(CO)C2)oc2ccc(Br)cc12
InChIInChI=1S/C15H16BrNO3/c1-9-12-6-11(16)2-3-13(12)20-14(9)15(19)17-5-4-10(7-17)8-18/h2-3,6,10,18H,4-5,7-8H2,1H3
InChIKeyYRITXRRORQNWPH-UHFFFAOYSA-N
XLogP2.96
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
(5-fluoro-3-methyl-1-benzofuran-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60957631
[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 60550137
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 119662106
(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370584
(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979209
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119487178
3-[4-(aminomethyl)piperidine-1-carbonyl]-6-bromo-4-methylchromen-2-one;hydrochloride
CID 119423619
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763030
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
(5-chloro-3-methyl-1-benzofuran-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029859

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 62370952) is (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is Cc1c(C(=O)N2CCC(CO)C2)oc2ccc(Br)cc12.
What is the InChIKey of (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is YRITXRRORQNWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-9-12-6-11(16)2-3-13(12)20-14(9)15(19)17-5-4-10(7-17)8-18/h2-3,6,10,18H,4-5,7-8H2,1H3.
What are the key properties of (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 338.20 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62370952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).