7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid

C17H21NO3 — CID 82187594

IUPAC7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCCc1cc(CN2CCCC2)cc2c(C)c(C(=O)O)oc12
InChIInChI=1S/C17H21NO3/c1-3-13-8-12(10-18-6-4-5-7-18)9-14-11(2)15(17(19)20)21-16(13)14/h8-9H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyXGHVWBDNTRJYAT-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.60
Rot. Bonds4

About 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid

7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 82187594) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID82187594
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESCCc1cc(CN2CCCC2)cc2c(C)c(C(=O)O)oc12
InChIInChI=1S/C17H21NO3/c1-3-13-8-12(10-18-6-4-5-7-18)9-14-11(2)15(17(19)20)21-16(13)14/h8-9H,3-7,10H2,1-2H3,(H,19,20)
InChIKeyXGHVWBDNTRJYAT-UHFFFAOYSA-N
XLogP3.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187612
7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187611
3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187586
7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187610
5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 1093415
1-[(3,4-diethylphenyl)methyl]pyrrolidine
CID 170618261
1-[(3,4,5-trimethylphenyl)methyl]piperidine
CID 91162015
5-[[2-hydroxyethyl(methyl)amino]methyl]-3-methyl-7-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 82187595
1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828
5-ethyl-3-methyl-N-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methyl]-1-benzofuran-2-carboxamide
CID 91957127
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
2,6-bis(2,2-dimethylpropyl)-4-(piperidin-1-ylmethyl)phenol
CID 21092695

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid (CID 82187594) is 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid is CCc1cc(CN2CCCC2)cc2c(C)c(C(=O)O)oc12.
What is the InChIKey of 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is XGHVWBDNTRJYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-13-8-12(10-18-6-4-5-7-18)9-14-11(2)15(17(19)20)21-16(13)14/h8-9H,3-7,10H2,1-2H3,(H,19,20).
What are the key properties of 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).