6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid

C22H12F4N2O5 — CID 25173386

IUPAC6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(ccc2n1Cc1cc(F)ccc1F)OC(F)(F)O3
InChIInChI=1S/C22H12F4N2O5/c23-11-3-4-13(24)10(8-11)9-28-14-5-6-15-19(33-22(25,26)32-15)17(14)16(18(28)21(30)31)12-2-1-7-27-20(12)29/h1-8H,9H2,(H,27,29)(H,30,31)
InChIKeyMQEMDFFZZIIHTQ-UHFFFAOYSA-N
MW460.34 g/mol
LogP4.34
Rot. Bonds4

About 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid

6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid (PubChem CID 25173386) has the molecular formula C22H12F4N2O5 and a molecular weight of 460.34 g/mol. Its IUPAC name is 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid.

Molecular Properties

Compound Name6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid
PubChem CID25173386
Molecular FormulaC22H12F4N2O5
Molecular Weight460.34 g/mol
Exact Mass460.07
IUPAC Name6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(ccc2n1Cc1cc(F)ccc1F)OC(F)(F)O3
InChIInChI=1S/C22H12F4N2O5/c23-11-3-4-13(24)10(8-11)9-28-14-5-6-15-19(33-22(25,26)32-15)17(14)16(18(28)21(30)31)12-2-1-7-27-20(12)29/h1-8H,9H2,(H,27,29)(H,30,31)
InChIKeyMQEMDFFZZIIHTQ-UHFFFAOYSA-N
XLogP4.34
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid?
The IUPAC name of 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid (CID 25173386) is 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid.
What is the SMILES notation for 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid?
The canonical SMILES for 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2c3c(ccc2n1Cc1cc(F)ccc1F)OC(F)(F)O3.
What is the InChIKey of 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid?
The InChIKey is MQEMDFFZZIIHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N2O5/c23-11-3-4-13(24)10(8-11)9-28-14-5-6-15-19(33-22(25,26)32-15)17(14)16(18(28)21(30)31)12-2-1-7-27-20(12)29/h1-8H,9H2,(H,27,29)(H,30,31).
What are the key properties of 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid?
6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid has a molecular weight of 460.34 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-difluorophenyl)methyl]-2,2-difluoro-8-(2-oxo-1H-pyridin-3-yl)-[1,3]dioxolo[4,5-e]indole-7-carboxylic acid is sourced from PubChem (CID 25173386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).