1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide

C23H23FN2O3 — CID 3774361

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide
SMILESCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23FN2O3/c1-3-5-18-22(16-6-4-7-17(24)11-16)21(23(25)27)14(2)26(18)12-15-8-9-19-20(10-15)29-13-28-19/h4,6-11H,3,5,12-13H2,1-2H3,(H2,25,27)
InChIKeyCTOQOWZAEOBMSS-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.43
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide (PubChem CID 3774361) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide
PubChem CID3774361
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide
SMILESCCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23FN2O3/c1-3-5-18-22(16-6-4-7-17(24)11-16)21(23(25)27)14(2)26(18)12-15-8-9-19-20(10-15)29-13-28-19/h4,6-11H,3,5,12-13H2,1-2H3,(H2,25,27)
InChIKeyCTOQOWZAEOBMSS-UHFFFAOYSA-N
XLogP4.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.43
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)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide (CID 3774361) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide is CCCc1c(-c2cccc(F)c2)c(C(N)=O)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide?
The InChIKey is CTOQOWZAEOBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-3-5-18-22(16-6-4-7-17(24)11-16)21(23(25)27)14(2)26(18)12-15-8-9-19-20(10-15)29-13-28-19/h4,6-11H,3,5,12-13H2,1-2H3,(H2,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 4.43, 6 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)-4-(3-fluorophenyl)-2-methyl-5-propylpyrrole-3-carboxamide is sourced from PubChem (CID 3774361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).