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

C25H19FN2O4 — CID 25173703

IUPAC6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c4occ(C)c4ccc32)c1F
InChIInChI=1S/C25H19FN2O4/c1-13-5-3-6-15(21(13)26)11-28-18-9-8-16-14(2)12-32-23(16)20(18)19(22(28)25(30)31)17-7-4-10-27-24(17)29/h3-10,12H,11H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyQXMVARVICPPJLP-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.25
Rot. Bonds4

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

6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 25173703) has the molecular formula C25H19FN2O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is 6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
PubChem CID25173703
Molecular FormulaC25H19FN2O4
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c4occ(C)c4ccc32)c1F
InChIInChI=1S/C25H19FN2O4/c1-13-5-3-6-15(21(13)26)11-28-18-9-8-16-14(2)12-32-23(16)20(18)19(22(28)25(30)31)17-7-4-10-27-24(17)29/h3-10,12H,11H2,1-2H3,(H,27,29)(H,30,31)
InChIKeyQXMVARVICPPJLP-UHFFFAOYSA-N
XLogP5.25
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (CID 25173703) is 6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.
What is the SMILES notation for 6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid is Cc1cccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3c4occ(C)c4ccc32)c1F.
What is the InChIKey of 6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The InChIKey is QXMVARVICPPJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4/c1-13-5-3-6-15(21(13)26)11-28-18-9-8-16-14(2)12-32-23(16)20(18)19(22(28)25(30)31)17-7-4-10-27-24(17)29/h3-10,12H,11H2,1-2H3,(H,27,29)(H,30,31).
What are the key properties of 6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 430.44 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 25173703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).