1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C23H18F2N2O4 — CID 56668807

IUPAC1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCOc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccc(F)cc1F
InChIInChI=1S/C23H18F2N2O4/c1-2-31-15-7-8-19-17(11-15)20(16-4-3-9-26-22(16)28)21(23(29)30)27(19)12-13-5-6-14(24)10-18(13)25/h3-11H,2,12H2,1H3,(H,26,28)(H,29,30)
InChIKeyDUAYYPAOKMCLBH-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.42
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56668807) has the molecular formula C23H18F2N2O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56668807
Molecular FormulaC23H18F2N2O4
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCOc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccc(F)cc1F
InChIInChI=1S/C23H18F2N2O4/c1-2-31-15-7-8-19-17(11-15)20(16-4-3-9-26-22(16)28)21(23(29)30)27(19)12-13-5-6-14(24)10-18(13)25/h3-11H,2,12H2,1H3,(H,26,28)(H,29,30)
InChIKeyDUAYYPAOKMCLBH-UHFFFAOYSA-N
XLogP4.42
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
Iodoindomethacin
CID 447835
1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
1-Benzoyl-5-methoxy-2-methylindole-3-acetic acid
CID 4177957
Cinmetacin
CID 6433761
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
2-[5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic Acid
CID 11450564
(5-(1-isopropylpiperidin-4-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl)(morpholino)methanone
CID 11503379
1h-Indole-3-acetic acid,5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]-
CID 19849814
6-[(2,5-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
CID 25172916

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56668807) is 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is CCOc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is DUAYYPAOKMCLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4/c1-2-31-15-7-8-19-17(11-15)20(16-4-3-9-26-22(16)28)21(23(29)30)27(19)12-13-5-6-14(24)10-18(13)25/h3-11H,2,12H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 424.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56668807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).