4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide

C19H21IN2O4 — CID 174178648

IUPAC4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide
SMILESCCNC(=O)c1cc(OC(C)c2cccc3c2COC3)c(C(=O)CI)[nH]1
InChIInChI=1S/C19H21IN2O4/c1-3-21-19(24)15-7-17(18(22-15)16(23)8-20)26-11(2)13-6-4-5-12-9-25-10-14(12)13/h4-7,11,22H,3,8-10H2,1-2H3,(H,21,24)
InChIKeyRTFVIEPSDREUIW-UHFFFAOYSA-N
MW468.29 g/mol
LogP3.55
Rot. Bonds7

About 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide

4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide (PubChem CID 174178648) has the molecular formula C19H21IN2O4 and a molecular weight of 468.29 g/mol. Its IUPAC name is 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide
PubChem CID174178648
Molecular FormulaC19H21IN2O4
Molecular Weight468.29 g/mol
Exact Mass468.05
IUPAC Name4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide
SMILESCCNC(=O)c1cc(OC(C)c2cccc3c2COC3)c(C(=O)CI)[nH]1
InChIInChI=1S/C19H21IN2O4/c1-3-21-19(24)15-7-17(18(22-15)16(23)8-20)26-11(2)13-6-4-5-12-9-25-10-14(12)13/h4-7,11,22H,3,8-10H2,1-2H3,(H,21,24)
InChIKeyRTFVIEPSDREUIW-UHFFFAOYSA-N
XLogP3.55
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide (CID 174178648) is 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide is CCNC(=O)c1cc(OC(C)c2cccc3c2COC3)c(C(=O)CI)[nH]1.
What is the InChIKey of 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide?
The InChIKey is RTFVIEPSDREUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN2O4/c1-3-21-19(24)15-7-17(18(22-15)16(23)8-20)26-11(2)13-6-4-5-12-9-25-10-14(12)13/h4-7,11,22H,3,8-10H2,1-2H3,(H,21,24).
What are the key properties of 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide?
4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide has a molecular weight of 468.29 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-dihydro-2-benzofuran-4-yl)ethoxy]-N-ethyl-5-(2-iodoacetyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 174178648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).