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

C23H22ClN3O5 — CID 152990169

IUPAC4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide
SMILESCNC(=O)C1=C(C(=O)Nc2ccc(CC(=O)c3ccc(OC)c(OC)c3Cl)cc2)CC=N1
InChIInChI=1S/C23H22ClN3O5/c1-25-23(30)20-16(10-11-26-20)22(29)27-14-6-4-13(5-7-14)12-17(28)15-8-9-18(31-2)21(32-3)19(15)24/h4-9,11H,10,12H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyUWCNQRATESPSJD-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.20
Rot. Bonds8

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

4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide (PubChem CID 152990169) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide
PubChem CID152990169
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide
SMILESCNC(=O)C1=C(C(=O)Nc2ccc(CC(=O)c3ccc(OC)c(OC)c3Cl)cc2)CC=N1
InChIInChI=1S/C23H22ClN3O5/c1-25-23(30)20-16(10-11-26-20)22(29)27-14-6-4-13(5-7-14)12-17(28)15-8-9-18(31-2)21(32-3)19(15)24/h4-9,11H,10,12H2,1-3H3,(H,25,30)(H,27,29)
InChIKeyUWCNQRATESPSJD-UHFFFAOYSA-N
XLogP3.20
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[4-[2-(4-methoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide
CID 159670133
4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide
CID 161064156
methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate
CID 63631326
N-(4-chlorophenyl)-2,3,4-trimethoxybenzamide
CID 4794471
7-methoxy-N-phenyl-4-(2-pyridin-4-ylacetyl)-1-benzofuran-2-carboxamide
CID 22733923
2-phenyl-1-(2,3,4-trimethoxyphenyl)ethanone
CID 14284964
4-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide
CID 167797791
N-(4-butylphenyl)-2,3,4-trimethoxybenzamide
CID 9442096
methyl 5-[[4-[(2-chloro-3,4-dimethoxybenzoyl)amino]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3422017
N-(4-chlorophenyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 16848482
1-(4-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)ethanone
CID 63526993
2-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9078146

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide (CID 152990169) is 4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide is CNC(=O)C1=C(C(=O)Nc2ccc(CC(=O)c3ccc(OC)c(OC)c3Cl)cc2)CC=N1.
What is the InChIKey of 4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide?
The InChIKey is UWCNQRATESPSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-25-23(30)20-16(10-11-26-20)22(29)27-14-6-4-13(5-7-14)12-17(28)15-8-9-18(31-2)21(32-3)19(15)24/h4-9,11H,10,12H2,1-3H3,(H,25,30)(H,27,29).
What are the key properties of 4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide?
4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide has a molecular weight of 455.90 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoethyl]phenyl]-5-N-methyl-3H-pyrrole-4,5-dicarboxamide is sourced from PubChem (CID 152990169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).