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

C20H16FN3O — CID 67570581

IUPAC(3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1cccc(C(=O)C2CNc3ncc(-c4ccc(F)cc4)cc32)c1
InChIInChI=1S/C20H16FN3O/c21-15-6-4-12(5-7-15)14-9-17-18(11-24-20(17)23-10-14)19(25)13-2-1-3-16(22)8-13/h1-10,18H,11,22H2,(H,23,24)
InChIKeyPRSPNJQAHVOPLF-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.86
Rot. Bonds3

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

(3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 67570581) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is (3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID67570581
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name(3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1cccc(C(=O)C2CNc3ncc(-c4ccc(F)cc4)cc32)c1
InChIInChI=1S/C20H16FN3O/c21-15-6-4-12(5-7-15)14-9-17-18(11-24-20(17)23-10-14)19(25)13-2-1-3-16(22)8-13/h1-10,18H,11,22H2,(H,23,24)
InChIKeyPRSPNJQAHVOPLF-UHFFFAOYSA-N
XLogP3.86
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 67570581) is (3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Nc1cccc(C(=O)C2CNc3ncc(-c4ccc(F)cc4)cc32)c1.
What is the InChIKey of (3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is PRSPNJQAHVOPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c21-15-6-4-12(5-7-15)14-9-17-18(11-24-20(17)23-10-14)19(25)13-2-1-3-16(22)8-13/h1-10,18H,11,22H2,(H,23,24).
What are the key properties of (3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 333.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[5-(4-fluorophenyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 67570581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).