ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate

C14H15ClN2O2 — CID 169089662

IUPACethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-2-19-14(18)13-12(7-8-16-13)17-9-10-3-5-11(15)6-4-10/h3-8,16-17H,2,9H2,1H3
InChIKeyABXSTXAOBLDCKB-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.46
Rot. Bonds5

About ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 169089662) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate
PubChem CID169089662
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nameethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-2-19-14(18)13-12(7-8-16-13)17-9-10-3-5-11(15)6-4-10/h3-8,16-17H,2,9H2,1H3
InChIKeyABXSTXAOBLDCKB-UHFFFAOYSA-N
XLogP3.46
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate (CID 169089662) is ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is ABXSTXAOBLDCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-2-19-14(18)13-12(7-8-16-13)17-9-10-3-5-11(15)6-4-10/h3-8,16-17H,2,9H2,1H3.
What are the key properties of ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 169089662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).