methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate

C21H12Br3NO4 — CID 135543126

IUPACmethyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c1-c1cc(Br)c(O)c(Br)c1)C(=O)c1ccc(Br)cc1-2
InChIInChI=1S/C21H12Br3NO4/c1-8-15(21(28)29-2)16(9-5-13(23)20(27)14(24)6-9)17-18(25-8)12-7-10(22)3-4-11(12)19(17)26/h3-7,27H,1-2H3
InChIKeyCTRVYKUCVAWYMB-UHFFFAOYSA-N
MW582.04 g/mol
LogP6.05
Rot. Bonds2

About methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate

methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate (PubChem CID 135543126) has the molecular formula C21H12Br3NO4 and a molecular weight of 582.04 g/mol. Its IUPAC name is methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate
PubChem CID135543126
Molecular FormulaC21H12Br3NO4
Molecular Weight582.04 g/mol
Exact Mass578.83
IUPAC Namemethyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c1-c1cc(Br)c(O)c(Br)c1)C(=O)c1ccc(Br)cc1-2
InChIInChI=1S/C21H12Br3NO4/c1-8-15(21(28)29-2)16(9-5-13(23)20(27)14(24)6-9)17-18(25-8)12-7-10(22)3-4-11(12)19(17)26/h3-7,27H,1-2H3
InChIKeyCTRVYKUCVAWYMB-UHFFFAOYSA-N
XLogP6.05
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate?
The IUPAC name of methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate (CID 135543126) is methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate is COC(=O)c1c(C)nc2c(c1-c1cc(Br)c(O)c(Br)c1)C(=O)c1ccc(Br)cc1-2.
What is the InChIKey of methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate?
The InChIKey is CTRVYKUCVAWYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br3NO4/c1-8-15(21(28)29-2)16(9-5-13(23)20(27)14(24)6-9)17-18(25-8)12-7-10(22)3-4-11(12)19(17)26/h3-7,27H,1-2H3.
What are the key properties of methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate?
methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate has a molecular weight of 582.04 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-4-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 135543126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).