4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C20H13F2N3O4 — CID 86721045

IUPAC4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc(F)c(F)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C20H13F2N3O4/c1-24-10-15(13-6-7-23-19(13)20(24)26)14-8-11(25(27)28)2-5-18(14)29-12-3-4-16(21)17(22)9-12/h2-10,23H,1H3
InChIKeyFSHMNQXOKLKPIY-UHFFFAOYSA-N
MW397.34 g/mol
LogP4.51
Rot. Bonds4

About 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86721045) has the molecular formula C20H13F2N3O4 and a molecular weight of 397.34 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID86721045
Molecular FormulaC20H13F2N3O4
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc(F)c(F)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C20H13F2N3O4/c1-24-10-15(13-6-7-23-19(13)20(24)26)14-8-11(25(27)28)2-5-18(14)29-12-3-4-16(21)17(22)9-12/h2-10,23H,1H3
InChIKeyFSHMNQXOKLKPIY-UHFFFAOYSA-N
XLogP4.51
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 86721045) is 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc(F)c(F)c2)c2cc[nH]c2c1=O.
What is the InChIKey of 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is FSHMNQXOKLKPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O4/c1-24-10-15(13-6-7-23-19(13)20(24)26)14-8-11(25(27)28)2-5-18(14)29-12-3-4-16(21)17(22)9-12/h2-10,23H,1H3.
What are the key properties of 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 397.34 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86721045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).