N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide

C27H23ClN2O4 — CID 42785674

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
SMILESCOc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)NCc3ccc4c(c3)OCO4)c2C)c1
InChIInChI=1S/C27H23ClN2O4/c1-17-23(27(31)29-15-18-6-11-25-26(12-18)34-16-33-25)14-24(19-7-9-20(28)10-8-19)30(17)21-4-3-5-22(13-21)32-2/h3-14H,15-16H2,1-2H3,(H,29,31)
InChIKeyUXOCMXLWKNFDFL-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.77
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide (PubChem CID 42785674) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
PubChem CID42785674
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
SMILESCOc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)NCc3ccc4c(c3)OCO4)c2C)c1
InChIInChI=1S/C27H23ClN2O4/c1-17-23(27(31)29-15-18-6-11-25-26(12-18)34-16-33-25)14-24(19-7-9-20(28)10-8-19)30(17)21-4-3-5-22(13-21)32-2/h3-14H,15-16H2,1-2H3,(H,29,31)
InChIKeyUXOCMXLWKNFDFL-UHFFFAOYSA-N
XLogP5.77
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3958289
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
5-(4-chlorophenyl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 42785571
5-(4-chlorophenyl)-N-[(2S)-5-(diethylamino)pentan-2-yl]-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 92516432
1-(3-methoxyphenyl)-N-(3-methoxypropyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 42785432
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-chlorophenyl]-2,5-dimethoxybenzamide
CID 22360845
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 91634218
5-(4-chlorophenyl)-1-(3-fluorophenyl)-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 7218711
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]benzamide
CID 19701944
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(3-methoxyphenyl)-1,3-oxazol-2-yl]benzamide
CID 100501362
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide (CID 42785674) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide is COc1cccc(-n2c(-c3ccc(Cl)cc3)cc(C(=O)NCc3ccc4c(c3)OCO4)c2C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is UXOCMXLWKNFDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-17-23(27(31)29-15-18-6-11-25-26(12-18)34-16-33-25)14-24(19-7-9-20(28)10-8-19)30(17)21-4-3-5-22(13-21)32-2/h3-14H,15-16H2,1-2H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 474.94 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 42785674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).