4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide

C22H21N3O4 — CID 159670133

IUPAC4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide
SMILESCNC(=O)C1=C(C(=O)Nc2ccc(CC(=O)c3ccc(OC)cc3)cc2)CC=N1
InChIInChI=1S/C22H21N3O4/c1-23-22(28)20-18(11-12-24-20)21(27)25-16-7-3-14(4-8-16)13-19(26)15-5-9-17(29-2)10-6-15/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyMTWYAUMBLGCANU-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.53
Rot. Bonds7

About 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide

4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide (PubChem CID 159670133) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide
PubChem CID159670133
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide
SMILESCNC(=O)C1=C(C(=O)Nc2ccc(CC(=O)c3ccc(OC)cc3)cc2)CC=N1
InChIInChI=1S/C22H21N3O4/c1-23-22(28)20-18(11-12-24-20)21(27)25-16-7-3-14(4-8-16)13-19(26)15-5-9-17(29-2)10-6-15/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,27)
InChIKeyMTWYAUMBLGCANU-UHFFFAOYSA-N
XLogP2.53
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide (CID 159670133) is 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide is CNC(=O)C1=C(C(=O)Nc2ccc(CC(=O)c3ccc(OC)cc3)cc2)CC=N1.
What is the InChIKey of 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide?
The InChIKey is MTWYAUMBLGCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-23-22(28)20-18(11-12-24-20)21(27)25-16-7-3-14(4-8-16)13-19(26)15-5-9-17(29-2)10-6-15/h3-10,12H,11,13H2,1-2H3,(H,23,28)(H,25,27).
What are the key properties of 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide?
4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide is sourced from PubChem (CID 159670133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).