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

C23H17F3N2O4 — CID 56950715

IUPAC1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C23H17F3N2O4/c1-32-15-7-4-13(5-8-15)12-28-18-9-6-14(23(24,25)26)11-17(18)19(20(28)22(30)31)16-3-2-10-27-21(16)29/h2-11H,12H2,1H3,(H,27,29)(H,30,31)
InChIKeyMEFDBKPVCGVLKV-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.77
Rot. Bonds5

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

1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 56950715) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID56950715
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCOc1ccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C23H17F3N2O4/c1-32-15-7-4-13(5-8-15)12-28-18-9-6-14(23(24,25)26)11-17(18)19(20(28)22(30)31)16-3-2-10-27-21(16)29/h2-11H,12H2,1H3,(H,27,29)(H,30,31)
InChIKeyMEFDBKPVCGVLKV-UHFFFAOYSA-N
XLogP4.77
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 56950715) is 1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is COc1ccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is MEFDBKPVCGVLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c1-32-15-7-4-13(5-8-15)12-28-18-9-6-14(23(24,25)26)11-17(18)19(20(28)22(30)31)16-3-2-10-27-21(16)29/h2-11H,12H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 442.39 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56950715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).