ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate

C20H22N2O2 — CID 69020979

IUPACethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C3CCCC3)cc2)c(C#N)cn1C
InChIInChI=1S/C20H22N2O2/c1-3-24-20(23)19-18(17(12-21)13-22(19)2)16-10-8-15(9-11-16)14-6-4-5-7-14/h8-11,13-14H,3-7H2,1-2H3
InChIKeyVSUNVBVOIUDLKN-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.40
Rot. Bonds4

About ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate

ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate (PubChem CID 69020979) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate
PubChem CID69020979
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nameethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C3CCCC3)cc2)c(C#N)cn1C
InChIInChI=1S/C20H22N2O2/c1-3-24-20(23)19-18(17(12-21)13-22(19)2)16-10-8-15(9-11-16)14-6-4-5-7-14/h8-11,13-14H,3-7H2,1-2H3
InChIKeyVSUNVBVOIUDLKN-UHFFFAOYSA-N
XLogP4.40
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate (CID 69020979) is ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C3CCCC3)cc2)c(C#N)cn1C.
What is the InChIKey of ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is VSUNVBVOIUDLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-24-20(23)19-18(17(12-21)13-22(19)2)16-10-8-15(9-11-16)14-6-4-5-7-14/h8-11,13-14H,3-7H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate?
ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 69020979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).