ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate

C16H18N2O3 — CID 3242991

IUPACethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2cccc2)c1
InChIInChI=1S/C16H18N2O3/c1-2-21-16(20)13-6-5-7-14(12-13)17-15(19)8-11-18-9-3-4-10-18/h3-7,9-10,12H,2,8,11H2,1H3,(H,17,19)
InChIKeyFCEBAICYVMZECD-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.69
Rot. Bonds6

About ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate

ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate (PubChem CID 3242991) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate
PubChem CID3242991
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2cccc2)c1
InChIInChI=1S/C16H18N2O3/c1-2-21-16(20)13-6-5-7-14(12-13)17-15(19)8-11-18-9-3-4-10-18/h3-7,9-10,12H,2,8,11H2,1H3,(H,17,19)
InChIKeyFCEBAICYVMZECD-UHFFFAOYSA-N
XLogP2.69
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate?
The IUPAC name of ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate (CID 3242991) is ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate.
What is the SMILES notation for ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate?
The canonical SMILES for ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate is CCOC(=O)c1cccc(NC(=O)CCn2cccc2)c1.
What is the InChIKey of ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate?
The InChIKey is FCEBAICYVMZECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-21-16(20)13-6-5-7-14(12-13)17-15(19)8-11-18-9-3-4-10-18/h3-7,9-10,12H,2,8,11H2,1H3,(H,17,19).
What are the key properties of ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate?
ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-pyrrol-1-ylpropanoylamino)benzoate is sourced from PubChem (CID 3242991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).