5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole

C21H25BClNO4S — CID 178201418

IUPAC5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2CC(B3OC(C)(C)C(C)(C)O3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C21H25BClNO4S/c1-14-6-9-16(10-7-14)29(25,26)24-13-18(17-12-15(23)8-11-19(17)24)22-27-20(2,3)21(4,5)28-22/h6-12,18H,13H2,1-5H3
InChIKeyFPJIWXTZZCZRPD-UHFFFAOYSA-N
MW433.77 g/mol
LogP4.57
Rot. Bonds3

About 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole

5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole (PubChem CID 178201418) has the molecular formula C21H25BClNO4S and a molecular weight of 433.77 g/mol. Its IUPAC name is 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole.

Molecular Properties

Compound Name5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
PubChem CID178201418
Molecular FormulaC21H25BClNO4S
Molecular Weight433.77 g/mol
Exact Mass433.13
IUPAC Name5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
SMILESCc1ccc(S(=O)(=O)N2CC(B3OC(C)(C)C(C)(C)O3)c3cc(Cl)ccc32)cc1
InChIInChI=1S/C21H25BClNO4S/c1-14-6-9-16(10-7-14)29(25,26)24-13-18(17-12-15(23)8-11-19(17)24)22-27-20(2,3)21(4,5)28-22/h6-12,18H,13H2,1-5H3
InChIKeyFPJIWXTZZCZRPD-UHFFFAOYSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine
CID 71173028
5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 11013053
(2R)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801155
(2S)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 100801154
6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;N-[(4-chlorophenyl)methyl]-6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine;2,6-dibromopyridine
CID 160691108
(2R,3S)-3-bromo-5-chloro-2-ethoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 177386607
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
(2S)-N-benzyl-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080696
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
5-methyl-1-(4-methylphenyl)sulfonyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,3-dihydroindole
CID 122216135
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole?
The IUPAC name of 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole (CID 178201418) is 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole.
What is the SMILES notation for 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole?
The canonical SMILES for 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole is Cc1ccc(S(=O)(=O)N2CC(B3OC(C)(C)C(C)(C)O3)c3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole?
The InChIKey is FPJIWXTZZCZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BClNO4S/c1-14-6-9-16(10-7-14)29(25,26)24-13-18(17-12-15(23)8-11-19(17)24)22-27-20(2,3)21(4,5)28-22/h6-12,18H,13H2,1-5H3.
What are the key properties of 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole?
5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole has a molecular weight of 433.77 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole is sourced from PubChem (CID 178201418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).