methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate

C21H16BrNO4 — CID 7009309

IUPACmethyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate
SMILESC=C1N=C2c3ccccc3C(=O)C2[C@@H](c2ccc(O)c(Br)c2)[C@H]1C(=O)OC
InChIInChI=1S/C21H16BrNO4/c1-10-16(21(26)27-2)17(11-7-8-15(24)14(22)9-11)18-19(23-10)12-5-3-4-6-13(12)20(18)25/h3-9,16-18,24H,1H2,2H3/t16-,17-,18?/m0/s1
InChIKeyNNXNYLSESFUUFR-UBFHEZILSA-N
MW426.27 g/mol
LogP3.86
Rot. Bonds2

About methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate

methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate (PubChem CID 7009309) has the molecular formula C21H16BrNO4 and a molecular weight of 426.27 g/mol. Its IUPAC name is methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate
PubChem CID7009309
Molecular FormulaC21H16BrNO4
Molecular Weight426.27 g/mol
Exact Mass425.03
IUPAC Namemethyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate
SMILESC=C1N=C2c3ccccc3C(=O)C2[C@@H](c2ccc(O)c(Br)c2)[C@H]1C(=O)OC
InChIInChI=1S/C21H16BrNO4/c1-10-16(21(26)27-2)17(11-7-8-15(24)14(22)9-11)18-19(23-10)12-5-3-4-6-13(12)20(18)25/h3-9,16-18,24H,1H2,2H3/t16-,17-,18?/m0/s1
InChIKeyNNXNYLSESFUUFR-UBFHEZILSA-N
XLogP3.86
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate with MolForge

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Related Compounds

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methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
CID 102419080
ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1151217
4-(3-bromo-4-hydroxyphenyl)-3,4,4a,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
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CID 14887955
methyl (5S,6R)-6-naphthalen-2-yl-4-oxo-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
CID 135013439
methyl (4S,7S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate (CID 7009309) is methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate is C=C1N=C2c3ccccc3C(=O)C2[C@@H](c2ccc(O)c(Br)c2)[C@H]1C(=O)OC.
What is the InChIKey of methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is NNXNYLSESFUUFR-UBFHEZILSA-N. The full InChI is InChI=1S/C21H16BrNO4/c1-10-16(21(26)27-2)17(11-7-8-15(24)14(22)9-11)18-19(23-10)12-5-3-4-6-13(12)20(18)25/h3-9,16-18,24H,1H2,2H3/t16-,17-,18?/m0/s1.
What are the key properties of methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate?
methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 426.27 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(3-bromo-4-hydroxyphenyl)-2-methylidene-5-oxo-4,4a-dihydro-3H-indeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 7009309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).