1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C27H28BNO5S — CID 102265650

IUPAC1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCOc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(B3OC(C)(C)C(C)(C)O3)c3ccccc32)cc1
InChIInChI=1S/C27H28BNO5S/c1-26(2)27(3,4)34-28(33-26)24-22-13-9-10-14-23(22)29(25(24)19-11-7-6-8-12-19)35(30,31)21-17-15-20(32-5)16-18-21/h6-18H,1-5H3
InChIKeyBZAIORNOSZZDFB-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.85
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 102265650) has the molecular formula C27H28BNO5S and a molecular weight of 489.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
PubChem CID102265650
Molecular FormulaC27H28BNO5S
Molecular Weight489.40 g/mol
Exact Mass489.18
IUPAC Name1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
SMILESCOc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(B3OC(C)(C)C(C)(C)O3)c3ccccc32)cc1
InChIInChI=1S/C27H28BNO5S/c1-26(2)27(3,4)34-28(33-26)24-22-13-9-10-14-23(22)29(25(24)19-11-7-6-8-12-19)35(30,31)21-17-15-20(32-5)16-18-21/h6-18H,1-5H3
InChIKeyBZAIORNOSZZDFB-UHFFFAOYSA-N
XLogP4.85
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 102265650) is 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is COc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(B3OC(C)(C)C(C)(C)O3)c3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
The InChIKey is BZAIORNOSZZDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BNO5S/c1-26(2)27(3,4)34-28(33-26)24-22-13-9-10-14-23(22)29(25(24)19-11-7-6-8-12-19)35(30,31)21-17-15-20(32-5)16-18-21/h6-18H,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?
1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 489.40 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 102265650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).