ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate

C19H17BrN2O3 — CID 58854118

IUPACethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-n2c(C)ccc2-c2cc(Br)ccc2O)c1
InChIInChI=1S/C19H17BrN2O3/c1-3-25-19(24)13-8-15(11-21-10-13)22-12(2)4-6-17(22)16-9-14(20)5-7-18(16)23/h4-11,23H,3H2,1-2H3
InChIKeyJOZGORVPTWLJBZ-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.49
Rot. Bonds4

About ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate

ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate (PubChem CID 58854118) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate
PubChem CID58854118
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Nameethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-n2c(C)ccc2-c2cc(Br)ccc2O)c1
InChIInChI=1S/C19H17BrN2O3/c1-3-25-19(24)13-8-15(11-21-10-13)22-12(2)4-6-17(22)16-9-14(20)5-7-18(16)23/h4-11,23H,3H2,1-2H3
InChIKeyJOZGORVPTWLJBZ-UHFFFAOYSA-N
XLogP4.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[2-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-3-carboxylate
CID 58854356
ethyl 5-(5-bromo-2-hydroxybenzoyl)pyridine-3-carboxylate
CID 139223715
ethyl 3-[2-[5-bromo-2-[(2,4,6-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854330
ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58838267
ethyl 3-[2-[5-bromo-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854461
3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoic acid;ethyl 3-[2-[5-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 159289569
ethyl 3-[2-[5-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854445
ethyl 3-[2-[5-bromo-2-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58854454
2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid;ethyl 2-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-4-carboxylate
CID 160978822
ethyl 3-(2-methyl-5-phenylpyrrol-1-yl)benzoate
CID 4763682
ethyl 5-(4-aminopiperidin-1-yl)pyridine-3-carboxylate
CID 68603079
3-[2-[5-bromo-2-(2-methylpropoxy)phenyl]-5-methylpyrrol-1-yl]benzoic acid
CID 11224723

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate (CID 58854118) is ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-n2c(C)ccc2-c2cc(Br)ccc2O)c1.
What is the InChIKey of ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate?
The InChIKey is JOZGORVPTWLJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-3-25-19(24)13-8-15(11-21-10-13)22-12(2)4-6-17(22)16-9-14(20)5-7-18(16)23/h4-11,23H,3H2,1-2H3.
What are the key properties of ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate?
ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(5-bromo-2-hydroxyphenyl)-5-methylpyrrol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 58854118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).