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

C21H13BrF2N2O3 — CID 25226194

IUPAC5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2cc(Br)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C21H13BrF2N2O3/c22-12-4-6-17-15(8-12)18(14-2-1-7-25-20(14)27)19(21(28)29)26(17)10-11-3-5-13(23)9-16(11)24/h1-9H,10H2,(H,25,27)(H,28,29)
InChIKeyZMLBMUCQHFUCIE-UHFFFAOYSA-N
MW459.25 g/mol
LogP4.78
Rot. Bonds4

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

5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25226194) has the molecular formula C21H13BrF2N2O3 and a molecular weight of 459.25 g/mol. Its IUPAC name is 5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID25226194
Molecular FormulaC21H13BrF2N2O3
Molecular Weight459.25 g/mol
Exact Mass458.01
IUPAC Name5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2cc(Br)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C21H13BrF2N2O3/c22-12-4-6-17-15(8-12)18(14-2-1-7-25-20(14)27)19(21(28)29)26(17)10-11-3-5-13(23)9-16(11)24/h1-9H,10H2,(H,25,27)(H,28,29)
InChIKeyZMLBMUCQHFUCIE-UHFFFAOYSA-N
XLogP4.78
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.25
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25226194) is 5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2cc(Br)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of 5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is ZMLBMUCQHFUCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrF2N2O3/c22-12-4-6-17-15(8-12)18(14-2-1-7-25-20(14)27)19(21(28)29)26(17)10-11-3-5-13(23)9-16(11)24/h1-9H,10H2,(H,25,27)(H,28,29).
What are the key properties of 5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 459.25 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25226194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).