6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid

C25H18F2N2O4 — CID 25173301

IUPAC6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESCCc1coc2c1ccc1c2c(-c2ccc[nH]c2=O)c(C(=O)O)n1Cc1cc(F)ccc1F
InChIInChI=1S/C25H18F2N2O4/c1-2-13-12-33-23-16(13)6-8-19-21(23)20(17-4-3-9-28-24(17)30)22(25(31)32)29(19)11-14-10-15(26)5-7-18(14)27/h3-10,12H,2,11H2,1H3,(H,28,30)(H,31,32)
InChIKeyGUDMLIGYPGXASY-UHFFFAOYSA-N
MW448.43 g/mol
LogP5.33
Rot. Bonds5

About 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid

6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 25173301) has the molecular formula C25H18F2N2O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
PubChem CID25173301
Molecular FormulaC25H18F2N2O4
Molecular Weight448.43 g/mol
Exact Mass448.12
IUPAC Name6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESCCc1coc2c1ccc1c2c(-c2ccc[nH]c2=O)c(C(=O)O)n1Cc1cc(F)ccc1F
InChIInChI=1S/C25H18F2N2O4/c1-2-13-12-33-23-16(13)6-8-19-21(23)20(17-4-3-9-28-24(17)30)22(25(31)32)29(19)11-14-10-15(26)5-7-18(14)27/h3-10,12H,2,11H2,1H3,(H,28,30)(H,31,32)
InChIKeyGUDMLIGYPGXASY-UHFFFAOYSA-N
XLogP5.33
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (CID 25173301) is 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.
What is the SMILES notation for 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid is CCc1coc2c1ccc1c2c(-c2ccc[nH]c2=O)c(C(=O)O)n1Cc1cc(F)ccc1F.
What is the InChIKey of 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The InChIKey is GUDMLIGYPGXASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N2O4/c1-2-13-12-33-23-16(13)6-8-19-21(23)20(17-4-3-9-28-24(17)30)22(25(31)32)29(19)11-14-10-15(26)5-7-18(14)27/h3-10,12H,2,11H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 448.43 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-difluorophenyl)methyl]-3-ethyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 25173301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).