2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone

C21H22BClF2N2O3 — CID 142549219

IUPAC2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC1(C)OB(c2cc3c(c(F)c2F)N(C(=O)Cc2cccnc2Cl)CC3)OC1(C)C
InChIInChI=1S/C21H22BClF2N2O3/c1-20(2)21(3,4)30-22(29-20)14-10-12-7-9-27(18(12)17(25)16(14)24)15(28)11-13-6-5-8-26-19(13)23/h5-6,8,10H,7,9,11H2,1-4H3
InChIKeyQIQZHFMUSKUOFZ-UHFFFAOYSA-N
MW434.68 g/mol
LogP3.44
Rot. Bonds3

About 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone

2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone (PubChem CID 142549219) has the molecular formula C21H22BClF2N2O3 and a molecular weight of 434.68 g/mol. Its IUPAC name is 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
PubChem CID142549219
Molecular FormulaC21H22BClF2N2O3
Molecular Weight434.68 g/mol
Exact Mass434.14
IUPAC Name2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone
SMILESCC1(C)OB(c2cc3c(c(F)c2F)N(C(=O)Cc2cccnc2Cl)CC3)OC1(C)C
InChIInChI=1S/C21H22BClF2N2O3/c1-20(2)21(3,4)30-22(29-20)14-10-12-7-9-27(18(12)17(25)16(14)24)15(28)11-13-6-5-8-26-19(13)23/h5-6,8,10H,7,9,11H2,1-4H3
InChIKeyQIQZHFMUSKUOFZ-UHFFFAOYSA-N
XLogP3.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.68
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone (CID 142549219) is 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone is CC1(C)OB(c2cc3c(c(F)c2F)N(C(=O)Cc2cccnc2Cl)CC3)OC1(C)C.
What is the InChIKey of 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is QIQZHFMUSKUOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BClF2N2O3/c1-20(2)21(3,4)30-22(29-20)14-10-12-7-9-27(18(12)17(25)16(14)24)15(28)11-13-6-5-8-26-19(13)23/h5-6,8,10H,7,9,11H2,1-4H3.
What are the key properties of 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone?
2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 434.68 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-pyridinyl)-1-[6,7-difluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 142549219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).