2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone

C23H20ClFN4O — CID 138514308

IUPAC2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone
SMILESO=C(Cc1cccnc1Cl)N1CCc2cc(-c3ccnc(NC4CC4)c3)cc(F)c21
InChIInChI=1S/C23H20ClFN4O/c24-23-16(2-1-7-27-23)13-21(30)29-9-6-15-10-17(11-19(25)22(15)29)14-5-8-26-20(12-14)28-18-3-4-18/h1-2,5,7-8,10-12,18H,3-4,6,9,13H2,(H,26,28)
InChIKeySJDIGWXNEGIXOH-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.64
Rot. Bonds5

About 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone

2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone (PubChem CID 138514308) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone
PubChem CID138514308
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone
SMILESO=C(Cc1cccnc1Cl)N1CCc2cc(-c3ccnc(NC4CC4)c3)cc(F)c21
InChIInChI=1S/C23H20ClFN4O/c24-23-16(2-1-7-27-23)13-21(30)29-9-6-15-10-17(11-19(25)22(15)29)14-5-8-26-20(12-14)28-18-3-4-18/h1-2,5,7-8,10-12,18H,3-4,6,9,13H2,(H,26,28)
InChIKeySJDIGWXNEGIXOH-UHFFFAOYSA-N
XLogP4.64
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone (CID 138514308) is 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone is O=C(Cc1cccnc1Cl)N1CCc2cc(-c3ccnc(NC4CC4)c3)cc(F)c21.
What is the InChIKey of 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is SJDIGWXNEGIXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c24-23-16(2-1-7-27-23)13-21(30)29-9-6-15-10-17(11-19(25)22(15)29)14-5-8-26-20(12-14)28-18-3-4-18/h1-2,5,7-8,10-12,18H,3-4,6,9,13H2,(H,26,28).
What are the key properties of 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone?
2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 422.89 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-pyridinyl)-1-[5-[2-(cyclopropylamino)-4-pyridinyl]-7-fluoro-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 138514308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).