methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate

C14H16N2O2 — CID 14987955

IUPACmethyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccccc2)c1N(C)C
InChIInChI=1S/C14H16N2O2/c1-16(2)13-11(10-7-5-4-6-8-10)9-15-12(13)14(17)18-3/h4-9,15H,1-3H3
InChIKeyMCABVBQSBMMIOI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.53
Rot. Bonds3

About methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate

methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 14987955) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate
PubChem CID14987955
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(-c2ccccc2)c1N(C)C
InChIInChI=1S/C14H16N2O2/c1-16(2)13-11(10-7-5-4-6-8-10)9-15-12(13)14(17)18-3/h4-9,15H,1-3H3
InChIKeyMCABVBQSBMMIOI-UHFFFAOYSA-N
XLogP2.53
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate (CID 14987955) is methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(-c2ccccc2)c1N(C)C.
What is the InChIKey of methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is MCABVBQSBMMIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16(2)13-11(10-7-5-4-6-8-10)9-15-12(13)14(17)18-3/h4-9,15H,1-3H3.
What are the key properties of methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate?
methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 14987955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).