[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone

C20H12FN3O3 — CID 58086411

IUPAC[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ncc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C20H12FN3O3/c21-15-6-4-12(5-7-15)14-9-17-18(11-23-20(17)22-10-14)19(25)13-2-1-3-16(8-13)24(26)27/h1-11H,(H,22,23)
InChIKeyBIQUADDDGJWRNY-UHFFFAOYSA-N
MW361.33 g/mol
LogP4.51
Rot. Bonds4

About [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone

[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone (PubChem CID 58086411) has the molecular formula C20H12FN3O3 and a molecular weight of 361.33 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone
PubChem CID58086411
Molecular FormulaC20H12FN3O3
Molecular Weight361.33 g/mol
Exact Mass361.09
IUPAC Name[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ncc(-c3ccc(F)cc3)cc12
InChIInChI=1S/C20H12FN3O3/c21-15-6-4-12(5-7-15)14-9-17-18(11-23-20(17)22-10-14)19(25)13-2-1-3-16(8-13)24(26)27/h1-11H,(H,22,23)
InChIKeyBIQUADDDGJWRNY-UHFFFAOYSA-N
XLogP4.51
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone 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 [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone (CID 58086411) is [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)c1c[nH]c2ncc(-c3ccc(F)cc3)cc12.
What is the InChIKey of [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone?
The InChIKey is BIQUADDDGJWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FN3O3/c21-15-6-4-12(5-7-15)14-9-17-18(11-23-20(17)22-10-14)19(25)13-2-1-3-16(8-13)24(26)27/h1-11H,(H,22,23).
What are the key properties of [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone?
[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone has a molecular weight of 361.33 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 58086411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).