2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid

C23H18BrNO6 — CID 74712237

IUPAC2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)c3ccccc32)C1c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C23H18BrNO6/c1-11-18(23(29)30-2)19(15-9-12(24)7-8-16(15)31-10-17(26)27)20-21(25-11)13-5-3-4-6-14(13)22(20)28/h3-9,18-19H,10H2,1-2H3,(H,26,27)
InChIKeyOWIPBKAZZVTAPW-UHFFFAOYSA-N
MW484.30 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid

2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid (PubChem CID 74712237) has the molecular formula C23H18BrNO6 and a molecular weight of 484.30 g/mol. Its IUPAC name is 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
PubChem CID74712237
Molecular FormulaC23H18BrNO6
Molecular Weight484.30 g/mol
Exact Mass483.03
IUPAC Name2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)c3ccccc32)C1c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C23H18BrNO6/c1-11-18(23(29)30-2)19(15-9-12(24)7-8-16(15)31-10-17(26)27)20-21(25-11)13-5-3-4-6-14(13)22(20)28/h3-9,18-19H,10H2,1-2H3,(H,26,27)
InChIKeyOWIPBKAZZVTAPW-UHFFFAOYSA-N
XLogP3.87
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 4588254
methyl (4R)-4-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7210911
ethyl (4S)-2-methyl-5-oxo-4-phenyl-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6925639
ethyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 7909677
2-[2-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-4-bromophenoxy]acetic acid
CID 18948972
methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1365154
2-[2-[(4S)-5-benzoyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetic acid
CID 2234218
2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 2890287
2-(4-bromo-2-cyclohexylphenoxy)acetic acid
CID 160908207
methyl (4R)-3-acetyl-4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 7733372
ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate
CID 40783977
2-[2-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-4-bromophenoxy]acetic acid
CID 137188441

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid (CID 74712237) is 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid is COC(=O)C1C(C)=NC2=C(C(=O)c3ccccc32)C1c1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
The InChIKey is OWIPBKAZZVTAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO6/c1-11-18(23(29)30-2)19(15-9-12(24)7-8-16(15)31-10-17(26)27)20-21(25-11)13-5-3-4-6-14(13)22(20)28/h3-9,18-19H,10H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid has a molecular weight of 484.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-3,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 74712237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).