methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate

C21H18N2O2 — CID 45139279

IUPACmethyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)cn(Cc2ccccc2)c1C
InChIInChI=1S/C21H18N2O2/c1-15-20(21(24)25-2)19(18-10-8-16(12-22)9-11-18)14-23(15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
InChIKeyLNVSJYMVCKSYSM-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.17
Rot. Bonds4

About methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate

methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 45139279) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
PubChem CID45139279
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Namemethyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C#N)cc2)cn(Cc2ccccc2)c1C
InChIInChI=1S/C21H18N2O2/c1-15-20(21(24)25-2)19(18-10-8-16(12-22)9-11-18)14-23(15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3
InChIKeyLNVSJYMVCKSYSM-UHFFFAOYSA-N
XLogP4.17
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-benzyl-4-(4-methylphenyl)-2-oxopyridine-3-carboxylate
CID 57399106
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030356
methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 23030189
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
methyl 3-amino-1-benzyl-4-cyanopyrrole-2-carboxylate
CID 23033066
methyl 1-[(R)-amino(phenyl)methyl]-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxylate
CID 102488432
1-benzyl-5-(4-methoxyphenyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 70482189
1-[1-benzyl-4-[3-(3-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
CID 53493548
1-[1-benzyl-4-[3-(2-methoxyphenyl)phenyl]-2-methylpyrrol-3-yl]ethanone
CID 53493547
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
1-benzyl-5-(4-cyanophenyl)-2-methylpyrrole-3-carboxamide
CID 3808840

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate (CID 45139279) is methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate is COC(=O)c1c(-c2ccc(C#N)cc2)cn(Cc2ccccc2)c1C.
What is the InChIKey of methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is LNVSJYMVCKSYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-15-20(21(24)25-2)19(18-10-8-16(12-22)9-11-18)14-23(15)13-17-6-4-3-5-7-17/h3-11,14H,13H2,1-2H3.
What are the key properties of methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate?
methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 45139279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).