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

C22H16F2N2O3 — CID 56658429

IUPAC1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccc(F)cc1F
InChIInChI=1S/C22H16F2N2O3/c1-12-4-7-18-16(9-12)19(15-3-2-8-25-21(15)27)20(22(28)29)26(18)11-13-5-6-14(23)10-17(13)24/h2-10H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyLMSQTWMKTBZNTA-UHFFFAOYSA-N
MW394.38 g/mol
LogP4.33
Rot. Bonds4

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

1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56658429) has the molecular formula C22H16F2N2O3 and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56658429
Molecular FormulaC22H16F2N2O3
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccc(F)cc1F
InChIInChI=1S/C22H16F2N2O3/c1-12-4-7-18-16(9-12)19(15-3-2-8-25-21(15)27)20(22(28)29)26(18)11-13-5-6-14(23)10-17(13)24/h2-10H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyLMSQTWMKTBZNTA-UHFFFAOYSA-N
XLogP4.33
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56658429) is 1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is LMSQTWMKTBZNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3/c1-12-4-7-18-16(9-12)19(15-3-2-8-25-21(15)27)20(22(28)29)26(18)11-13-5-6-14(23)10-17(13)24/h2-10H,11H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56658429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).