1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide

C22H21FN2O3 — CID 3379089

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
SMILESCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN2O3/c1-3-17-21(15-5-4-6-16(23)10-15)20(22(24)26)13(2)25(17)11-14-7-8-18-19(9-14)28-12-27-18/h4-10H,3,11-12H2,1-2H3,(H2,24,26)
InChIKeyIMLXUEGBALVBJW-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.04
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide (PubChem CID 3379089) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
PubChem CID3379089
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide
SMILESCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN2O3/c1-3-17-21(15-5-4-6-16(23)10-15)20(22(24)26)13(2)25(17)11-14-7-8-18-19(9-14)28-12-27-18/h4-10H,3,11-12H2,1-2H3,(H2,24,26)
InChIKeyIMLXUEGBALVBJW-UHFFFAOYSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide (CID 3379089) is 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide is CCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is IMLXUEGBALVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-3-17-21(15-5-4-6-16(23)10-15)20(22(24)26)13(2)25(17)11-14-7-8-18-19(9-14)28-12-27-18/h4-10H,3,11-12H2,1-2H3,(H2,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-(3-fluorophenyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3379089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).