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

C25H19FN2O4 — CID 25173544

IUPAC3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESCCc1coc2c1ccc1c2c(-c2ccc[nH]c2=O)c(C(=O)O)n1Cc1ccccc1F
InChIInChI=1S/C25H19FN2O4/c1-2-14-13-32-23-16(14)9-10-19-21(23)20(17-7-5-11-27-24(17)29)22(25(30)31)28(19)12-15-6-3-4-8-18(15)26/h3-11,13H,2,12H2,1H3,(H,27,29)(H,30,31)
InChIKeyNMDAPXJOTMDSDH-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.19
Rot. Bonds5

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

3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 25173544) has the molecular formula C25H19FN2O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
PubChem CID25173544
Molecular FormulaC25H19FN2O4
Molecular Weight430.44 g/mol
Exact Mass430.13
IUPAC Name3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
SMILESCCc1coc2c1ccc1c2c(-c2ccc[nH]c2=O)c(C(=O)O)n1Cc1ccccc1F
InChIInChI=1S/C25H19FN2O4/c1-2-14-13-32-23-16(14)9-10-19-21(23)20(17-7-5-11-27-24(17)29)22(25(30)31)28(19)12-15-6-3-4-8-18(15)26/h3-11,13H,2,12H2,1H3,(H,27,29)(H,30,31)
InChIKeyNMDAPXJOTMDSDH-UHFFFAOYSA-N
XLogP5.19
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The IUPAC name of 3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (CID 25173544) is 3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.
What is the SMILES notation for 3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The canonical SMILES for 3-ethyl-6-[(2-fluorophenyl)methyl]-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)n1Cc1ccccc1F.
What is the InChIKey of 3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
The InChIKey is NMDAPXJOTMDSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O4/c1-2-14-13-32-23-16(14)9-10-19-21(23)20(17-7-5-11-27-24(17)29)22(25(30)31)28(19)12-15-6-3-4-8-18(15)26/h3-11,13H,2,12H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?
3-ethyl-6-[(2-fluorophenyl)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 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(2-fluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 25173544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).