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

C23H19NO6 — CID 2890287

IUPAC2-[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)C1c1ccccc1OCC(=O)O
InChIInChI=1S/C23H19NO6/c1-12-18(23(28)29-2)19(15-9-5-6-10-16(15)30-11-17(25)26)20-21(24-12)13-7-3-4-8-14(13)22(20)27/h3-10,19,24H,11H2,1-2H3,(H,25,26)
InChIKeySGRKVVWYWKGEBK-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.89
Rot. Bonds5

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

2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid (PubChem CID 2890287) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid
PubChem CID2890287
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name2-[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)C1c1ccccc1OCC(=O)O
InChIInChI=1S/C23H19NO6/c1-12-18(23(28)29-2)19(15-9-5-6-10-16(15)30-11-17(25)26)20-21(24-12)13-7-3-4-8-14(13)22(20)27/h3-10,19,24H,11H2,1-2H3,(H,25,26)
InChIKeySGRKVVWYWKGEBK-UHFFFAOYSA-N
XLogP2.89
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
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-[2-[(2-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082369
methyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 6549459
methyl (4R)-4-(2,4-diethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 51416466
methyl (4S)-4-(5-bromo-2-ethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1365154
methyl (4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1082337
ethyl 4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 3143461
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-(furan-2-yl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 4047552
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 999830
ethyl 4-(2-chlorophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 5153329

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid (CID 2890287) is 2-[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-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[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)C1c1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
The InChIKey is SGRKVVWYWKGEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO6/c1-12-18(23(28)29-2)19(15-9-5-6-10-16(15)30-11-17(25)26)20-21(24-12)13-7-3-4-8-14(13)22(20)27/h3-10,19,24H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid?
2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid has a molecular weight of 405.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxycarbonyl-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridin-4-yl)phenoxy]acetic acid is sourced from PubChem (CID 2890287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).