(4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide

C24H36BF3N2O3S — CID 169304623

IUPAC(4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide
SMILESCC(C[C@@H](c1cn(CC(C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12)C(F)(F)F)S(N)=O
InChIInChI=1S/C24H36BF3N2O3S/c1-15(34(29)31)11-19(24(26,27)28)18-13-30(14-21(2,3)4)20-12-16(9-10-17(18)20)25-32-22(5,6)23(7,8)33-25/h9-10,12-13,15,19H,11,14,29H2,1-8H3/t15?,19-,34?/m0/s1
InChIKeyFIAVNDYRPVZCKM-ISPPKBEDSA-N
MW500.44 g/mol
LogP5.03
Rot. Bonds6

About (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide

(4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide (PubChem CID 169304623) has the molecular formula C24H36BF3N2O3S and a molecular weight of 500.44 g/mol. Its IUPAC name is (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide
PubChem CID169304623
Molecular FormulaC24H36BF3N2O3S
Molecular Weight500.44 g/mol
Exact Mass500.25
IUPAC Name(4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide
SMILESCC(C[C@@H](c1cn(CC(C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12)C(F)(F)F)S(N)=O
InChIInChI=1S/C24H36BF3N2O3S/c1-15(34(29)31)11-19(24(26,27)28)18-13-30(14-21(2,3)4)20-12-16(9-10-17(18)20)25-32-22(5,6)23(7,8)33-25/h9-10,12-13,15,19H,11,14,29H2,1-8H3/t15?,19-,34?/m0/s1
InChIKeyFIAVNDYRPVZCKM-ISPPKBEDSA-N
XLogP5.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide
CID 153425139
(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
CID 169304404
(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 124709301
tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 155662468
1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine;hydrochloride
CID 119031387
N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 68848762
2-[1-[(5-chloro-1-benzothiophen-3-yl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]propanoic acid
CID 68976694
2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]acetamide
CID 66791461
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 153409459
(S)-N-[(1S)-1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 163414410
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
CID 150005175
2-[4-fluoro-2-(1,1,1-trifluoropropan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165431042

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide?
The IUPAC name of (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide (CID 169304623) is (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide.
What is the SMILES notation for (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide?
The canonical SMILES for (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide is CC(C[C@@H](c1cn(CC(C)(C)C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12)C(F)(F)F)S(N)=O.
What is the InChIKey of (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide?
The InChIKey is FIAVNDYRPVZCKM-ISPPKBEDSA-N. The full InChI is InChI=1S/C24H36BF3N2O3S/c1-15(34(29)31)11-19(24(26,27)28)18-13-30(14-21(2,3)4)20-12-16(9-10-17(18)20)25-32-22(5,6)23(7,8)33-25/h9-10,12-13,15,19H,11,14,29H2,1-8H3/t15?,19-,34?/m0/s1.
What are the key properties of (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide?
(4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide has a molecular weight of 500.44 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide is sourced from PubChem (CID 169304623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).