methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate

C16H17BrN2O4 — CID 66681649

IUPACmethyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Br)n2C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H17BrN2O4/c1-16(2,3)23-15(21)19-12(7-8-13(19)17)11-6-5-10(9-18-11)14(20)22-4/h5-9H,1-4H3
InChIKeyQLXNLOFDVSQOOL-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.88
Rot. Bonds2

About methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate

methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate (PubChem CID 66681649) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate
PubChem CID66681649
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Namemethyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(Br)n2C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H17BrN2O4/c1-16(2,3)23-15(21)19-12(7-8-13(19)17)11-6-5-10(9-18-11)14(20)22-4/h5-9H,1-4H3
InChIKeyQLXNLOFDVSQOOL-UHFFFAOYSA-N
XLogP3.88
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate (CID 66681649) is methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2ccc(Br)n2C(=O)OC(C)(C)C)nc1.
What is the InChIKey of methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate?
The InChIKey is QLXNLOFDVSQOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c1-16(2,3)23-15(21)19-12(7-8-13(19)17)11-6-5-10(9-18-11)14(20)22-4/h5-9H,1-4H3.
What are the key properties of methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate?
methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate has a molecular weight of 381.23 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 66681649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).