[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

C15H15BrN2O3 — CID 17464083

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C15H15BrN2O3/c1-10-2-4-11(5-3-10)7-18-14(19)9-21-15(20)13-6-12(16)8-17-13/h2-6,8,17H,7,9H2,1H3,(H,18,19)
InChIKeyKPPDNJNPEULLGC-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.56
Rot. Bonds5

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 17464083) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID17464083
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C15H15BrN2O3/c1-10-2-4-11(5-3-10)7-18-14(19)9-21-15(20)13-6-12(16)8-17-13/h2-6,8,17H,7,9H2,1H3,(H,18,19)
InChIKeyKPPDNJNPEULLGC-UHFFFAOYSA-N
XLogP2.56
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 17464083) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is Cc1ccc(CNC(=O)COC(=O)c2cc(Br)c[nH]2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is KPPDNJNPEULLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10-2-4-11(5-3-10)7-18-14(19)9-21-15(20)13-6-12(16)8-17-13/h2-6,8,17H,7,9H2,1H3,(H,18,19).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 17464083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).