1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one

C24H27NO2 — CID 70002896

IUPAC1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIInChI=1S/C24H27NO2/c1-17-5-4-11-25(17)12-10-23-16-22-15-21(8-9-24(22)27-23)20-7-3-6-19(14-20)13-18(2)26/h3,6-9,14-17H,4-5,10-13H2,1-2H3/t17-/m1/s1
InChIKeySJOBSJFBIONDSV-QGZVFWFLSA-N
MW361.49 g/mol
LogP5.26
Rot. Bonds6

About 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one

1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one (PubChem CID 70002896) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one
PubChem CID70002896
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one
SMILESCC(=O)Cc1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1
InChIInChI=1S/C24H27NO2/c1-17-5-4-11-25(17)12-10-23-16-22-15-21(8-9-24(22)27-23)20-7-3-6-19(14-20)13-18(2)26/h3,6-9,14-17H,4-5,10-13H2,1-2H3/t17-/m1/s1
InChIKeySJOBSJFBIONDSV-QGZVFWFLSA-N
XLogP5.26
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one?
The IUPAC name of 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one (CID 70002896) is 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one is CC(=O)Cc1cccc(-c2ccc3oc(CCN4CCC[C@H]4C)cc3c2)c1.
What is the InChIKey of 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one?
The InChIKey is SJOBSJFBIONDSV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27NO2/c1-17-5-4-11-25(17)12-10-23-16-22-15-21(8-9-24(22)27-23)20-7-3-6-19(14-20)13-18(2)26/h3,6-9,14-17H,4-5,10-13H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one?
1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one has a molecular weight of 361.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]phenyl]propan-2-one is sourced from PubChem (CID 70002896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).