methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C16H19BrN4O4 — CID 27037424

IUPACmethyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NNC(=O)c2cc(Br)cn2C)c(C)c1C(=O)OC
InChIInChI=1S/C16H19BrN4O4/c1-5-10-12(16(24)25-4)8(2)13(18-10)15(23)20-19-14(22)11-6-9(17)7-21(11)3/h6-7,18H,5H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyGFKHEHQOKJZCIT-UHFFFAOYSA-N
MW411.26 g/mol
LogP1.85
Rot. Bonds4

About methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 27037424) has the molecular formula C16H19BrN4O4 and a molecular weight of 411.26 g/mol. Its IUPAC name is methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID27037424
Molecular FormulaC16H19BrN4O4
Molecular Weight411.26 g/mol
Exact Mass410.06
IUPAC Namemethyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NNC(=O)c2cc(Br)cn2C)c(C)c1C(=O)OC
InChIInChI=1S/C16H19BrN4O4/c1-5-10-12(16(24)25-4)8(2)13(18-10)15(23)20-19-14(22)11-6-9(17)7-21(11)3/h6-7,18H,5H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyGFKHEHQOKJZCIT-UHFFFAOYSA-N
XLogP1.85
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 27037424) is methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)NNC(=O)c2cc(Br)cn2C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is GFKHEHQOKJZCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O4/c1-5-10-12(16(24)25-4)8(2)13(18-10)15(23)20-19-14(22)11-6-9(17)7-21(11)3/h6-7,18H,5H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 411.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 27037424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).