methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate

C16H19NO2 — CID 70426890

IUPACmethyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(C)c1ccccc1
InChIInChI=1S/C16H19NO2/c1-10(13-8-6-5-7-9-13)14-11(2)17-12(3)15(14)16(18)19-4/h5-10,17H,1-4H3
InChIKeyIJLDQUSVOCDNCW-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.57
Rot. Bonds3

About methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate

methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate (PubChem CID 70426890) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate
PubChem CID70426890
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C)c1C(C)c1ccccc1
InChIInChI=1S/C16H19NO2/c1-10(13-8-6-5-7-9-13)14-11(2)17-12(3)15(14)16(18)19-4/h5-10,17H,1-4H3
InChIKeyIJLDQUSVOCDNCW-UHFFFAOYSA-N
XLogP3.57
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tetramethyl 1-(1-phenylethyl)pyrrole-2,3,4,5-tetracarboxylate
CID 102592899
methyl 2,5-dimethyl-4-(4-phenylphenyl)-1H-pyrrole-3-carboxylate
CID 23030382
3-amino-3-(4-methoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
CID 170872674
methyl 5-[(2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7821870
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
methyl 3-ethyl-5-methyl-1-(1-phenylethyl)pyrazole-4-carboxylate
CID 152766638
methyl 5-[[(2R)-2-(dimethylamino)-2-phenylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41292728
methyl 2,4-dimethyl-5-[2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 9392196
methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 54094831
methyl 5-[(2S)-2-[(3S)-3-acetamido-3-phenylpropanoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7132783

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate (CID 70426890) is methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C)c1C(C)c1ccccc1.
What is the InChIKey of methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is IJLDQUSVOCDNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10(13-8-6-5-7-9-13)14-11(2)17-12(3)15(14)16(18)19-4/h5-10,17H,1-4H3.
What are the key properties of methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate?
methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-(1-phenylethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 70426890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).