ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate

C17H19NO3 — CID 105422100

IUPACethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H19NO3/c1-3-20-17(19)15-5-4-8-18(15)11-14-10-13-9-12(2)6-7-16(13)21-14/h4-9,14H,3,10-11H2,1-2H3
InChIKeyREVARZMSHKGNGY-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.98
Rot. Bonds4

About ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate

ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate (PubChem CID 105422100) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate
PubChem CID105422100
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Nameethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H19NO3/c1-3-20-17(19)15-5-4-8-18(15)11-14-10-13-9-12(2)6-7-16(13)21-14/h4-9,14H,3,10-11H2,1-2H3
InChIKeyREVARZMSHKGNGY-UHFFFAOYSA-N
XLogP2.98
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate (CID 105422100) is ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1CC1Cc2cc(C)ccc2O1.
What is the InChIKey of ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate?
The InChIKey is REVARZMSHKGNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-20-17(19)15-5-4-8-18(15)11-14-10-13-9-12(2)6-7-16(13)21-14/h4-9,14H,3,10-11H2,1-2H3.
What are the key properties of ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate?
ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105422100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).