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

C23H18BrNO6 — CID 4588254

IUPAC2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
SMILESCOC(=O)C1=C(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/h3-9,19,25H,10H2,1-2H3,(H,26,27)
InChIKeyDXGBYWRSUJBUJJ-UHFFFAOYSA-N
MW484.30 g/mol
LogP3.65
Rot. Bonds5

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

2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid (PubChem CID 4588254) 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-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
PubChem CID4588254
Molecular FormulaC23H18BrNO6
Molecular Weight484.30 g/mol
Exact Mass483.03
IUPAC Name2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
SMILESCOC(=O)C1=C(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/h3-9,19,25H,10H2,1-2H3,(H,26,27)
InChIKeyDXGBYWRSUJBUJJ-UHFFFAOYSA-N
XLogP3.65
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_keto_A(9)', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1365154
2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
CID 2890287
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-[(3-nitrophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 94862448
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
methyl (4R)-4-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082420
methyl 4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2890786
dimethyl 4-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1302542
methyl 4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2891002
methyl (4R)-4-(2,4-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 51416466
methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6549459
methyl (4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082337

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid (CID 4588254) is 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-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-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid is COC(=O)C1=C(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-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
The InChIKey is DXGBYWRSUJBUJJ-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/h3-9,19,25H,10H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
2-[4-bromo-2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid has a molecular weight of 484.30 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 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-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 4588254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).