2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone

C18H23ClN2O3 — CID 56894566

IUPAC2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1cc2occ(CC(=O)N3CCC(O)(CN(C)C)C3)c2cc1Cl
InChIInChI=1S/C18H23ClN2O3/c1-12-6-16-14(8-15(12)19)13(9-24-16)7-17(22)21-5-4-18(23,11-21)10-20(2)3/h6,8-9,23H,4-5,7,10-11H2,1-3H3
InChIKeyLHKKXMSMUISXRX-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.46
Rot. Bonds4

About 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone

2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 56894566) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
PubChem CID56894566
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone
SMILESCc1cc2occ(CC(=O)N3CCC(O)(CN(C)C)C3)c2cc1Cl
InChIInChI=1S/C18H23ClN2O3/c1-12-6-16-14(8-15(12)19)13(9-24-16)7-17(22)21-5-4-18(23,11-21)10-20(2)3/h6,8-9,23H,4-5,7,10-11H2,1-3H3
InChIKeyLHKKXMSMUISXRX-UHFFFAOYSA-N
XLogP2.46
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone (CID 56894566) is 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone is Cc1cc2occ(CC(=O)N3CCC(O)(CN(C)C)C3)c2cc1Cl.
What is the InChIKey of 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is LHKKXMSMUISXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-12-6-16-14(8-15(12)19)13(9-24-16)7-17(22)21-5-4-18(23,11-21)10-20(2)3/h6,8-9,23H,4-5,7,10-11H2,1-3H3.
What are the key properties of 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone?
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 350.85 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56894566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).