4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide

C21H23BF2N2O3 — CID 178092772

IUPAC4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2F)CCN3C(=O)Nc2ccccc2F)OC1(C)C
InChIInChI=1S/C21H23BF2N2O3/c1-20(2)21(3,4)29-22(28-20)14-9-10-17-13(18(14)24)11-12-26(17)19(27)25-16-8-6-5-7-15(16)23/h5-10H,11-12H2,1-4H3,(H,25,27)
InChIKeyZNVCOVPNMHNJPH-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.86
Rot. Bonds2

About 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide

4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide (PubChem CID 178092772) has the molecular formula C21H23BF2N2O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide
PubChem CID178092772
Molecular FormulaC21H23BF2N2O3
Molecular Weight400.23 g/mol
Exact Mass400.18
IUPAC Name4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2F)CCN3C(=O)Nc2ccccc2F)OC1(C)C
InChIInChI=1S/C21H23BF2N2O3/c1-20(2)21(3,4)29-22(28-20)14-9-10-17-13(18(14)24)11-12-26(17)19(27)25-16-8-6-5-7-15(16)23/h5-10H,11-12H2,1-4H3,(H,25,27)
InChIKeyZNVCOVPNMHNJPH-UHFFFAOYSA-N
XLogP3.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2,3-dihydroindole-1-carboxamide
CID 6468631
N-(2-fluorophenyl)-4-methyl-2,3-dihydroquinoxaline-1-carboxamide
CID 46382953
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 164648968
N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 162764941
[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-phenylmethanone
CID 66915680
phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 100913429
N-(2-fluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 2242080
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
2-(3,5-dimethoxyphenyl)-N-(2-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 42781204
7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 70854032
6-amino-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 61037785

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide?
The IUPAC name of 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide (CID 178092772) is 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide.
What is the SMILES notation for 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide?
The canonical SMILES for 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide is CC1(C)OB(c2ccc3c(c2F)CCN3C(=O)Nc2ccccc2F)OC1(C)C.
What is the InChIKey of 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide?
The InChIKey is ZNVCOVPNMHNJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF2N2O3/c1-20(2)21(3,4)29-22(28-20)14-9-10-17-13(18(14)24)11-12-26(17)19(27)25-16-8-6-5-7-15(16)23/h5-10H,11-12H2,1-4H3,(H,25,27).
What are the key properties of 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide?
4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide has a molecular weight of 400.23 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxamide is sourced from PubChem (CID 178092772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).