N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide

C22H24BF3N2O3 — CID 164884207

IUPACN-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide
SMILESCC1(C)OB(c2cc3c(cc2F)N(C(=O)NCc2cc(F)cc(F)c2)CC3)OC1(C)C
InChIInChI=1S/C22H24BF3N2O3/c1-21(2)22(3,4)31-23(30-21)17-9-14-5-6-28(19(14)11-18(17)26)20(29)27-12-13-7-15(24)10-16(25)8-13/h7-11H,5-6,12H2,1-4H3,(H,27,29)
InChIKeyJDLJOPXYJOZHMK-UHFFFAOYSA-N
MW432.25 g/mol
LogP3.68
Rot. Bonds3

About N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide

N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide (PubChem CID 164884207) has the molecular formula C22H24BF3N2O3 and a molecular weight of 432.25 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide
PubChem CID164884207
Molecular FormulaC22H24BF3N2O3
Molecular Weight432.25 g/mol
Exact Mass432.18
IUPAC NameN-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide
SMILESCC1(C)OB(c2cc3c(cc2F)N(C(=O)NCc2cc(F)cc(F)c2)CC3)OC1(C)C
InChIInChI=1S/C22H24BF3N2O3/c1-21(2)22(3,4)31-23(30-21)17-9-14-5-6-28(19(14)11-18(17)26)20(29)27-12-13-7-15(24)10-16(25)8-13/h7-11H,5-6,12H2,1-4H3,(H,27,29)
InChIKeyJDLJOPXYJOZHMK-UHFFFAOYSA-N
XLogP3.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide (CID 164884207) is N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide is CC1(C)OB(c2cc3c(cc2F)N(C(=O)NCc2cc(F)cc(F)c2)CC3)OC1(C)C.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide?
The InChIKey is JDLJOPXYJOZHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BF3N2O3/c1-21(2)22(3,4)31-23(30-21)17-9-14-5-6-28(19(14)11-18(17)26)20(29)27-12-13-7-15(24)10-16(25)8-13/h7-11H,5-6,12H2,1-4H3,(H,27,29).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide?
N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide has a molecular weight of 432.25 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 164884207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).